[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Tran and Prof. Abo, Thank you very much for your kindly reply. The 4*4*1 supercell (including 64 atoms) I want to calculate is really large. When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the calculation can be successfully completed. At present, I am doing a

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Fabien?? Thank you very much for reading and helping to solve my question. I opened the file output.log, and there was only one line in it: stop error I found the output.log file for a previous successful example of hybrid functional computation, which shows the following:

[Wien] error in hybrid functional calculations

Dear Wien2k developers?? I want to ask a question about the calculation error of hybrid functional by email. I am very sorry that I wrote the wrong name of the question. It appeared in "How to select the appropriate nband in hybrid functionals calculations"

[Wien] How to select the appropriate nband in hybrid functionals calculations

he content of hf.error is: ** Error in Parallel HF ** testerror: Error in Parallel HF And the content of file from hf_1.error to hf_5.error is: error in hf Thank you again for reading my question. Any suggestions are welcome?? Yifan Ding Institute of Physics, Chinese Academy of Science (CAS) Add

[Wien] How to select the appropriate nband in hybrid functionals calculations

Dear Prof. Blaha?? Thank you very much for your kindly reply. While browsing previous discussions, I noticed that the DOS energy range of LDA/GGA calculation is determined by case.in1, and the DOS energy range of hybrid functional calculation has nothing to do with case.in1, but is related

[Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

Dear Wien2k developers?? When YS-PBE0 is used to calculate the DOS of pristine h-BN, the problem I encounter is that I don't know how to select the appropriate nband to obtain the DOS of energy window -20 eV ~ 20 eV. At first, I calculated the DOS of pristine h-BN using PBE96. The emin and

[Wien] Which kind of k-points should be set to have the same number for structural optimization

Dear Prof. Blaha, I will follow your instructions. Thank you very much! Ding___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Which kind of k-points should be set to have the same number for structural optimization

By doing structural optimization ([4] VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)), I found that when 11 different structures were set (vary B/A ratio: -5%,-4%,-3%,-2%,-1%, 0, 1%, 2%, 3%, 4%, 5%), the same number of total k-points in full BZ caused different the number of