Dear Vinay Maithani You have likely not checked your structure before running the calculation. This is 99% of times the source of convergence problems. I've opened your input file with xcrysden and the structure seems to be completely wrong (see attached screenshot). HTH Giuseppe
Quoting Vinay Maithani <vinaymaithan...@kgpian.iitkgp.ac.in>:
Dear Quantum ESPRESSO community, I hope this email finds you well. I am currently working on large band gap semiconductors and have encountered persistent difficulties in achieving convergence while calculating the surface properties of these materials. Below are the strategies I have attempted so far: - *Mixing Beta:* Adjusted up to 0.1 - *Mixdim:* Increased to 24 - *Smearing:* Gaussian with degauss = 0.2 - *Nbnd:* Added a minimum of 20% more than the number of Kohn-Sham states - *Ecutwfc:* Increased from 50 Ry to 70 Ry - *Ecutrho:* Set to 8 times Ecutwfc - *Electron Max Step:* Extended to 2000 steps Despite these efforts, my calculations still fail to converge, returning the error: *“Convergence NOT achieved after *** iterations: stopping.”* I am using norm-conserving pseudopotentials and have applied dipole corrections, but the issue persists. I have attached the input and output files, along with the plot of potential data obtained via pp.x (plot_num=11) and averaged in the xy-plane where a discontinuity occurs in the vacuum region, available here: Google Drive link <https://drive.google.com/drive/folders/1HoSFk11TMN4qAo8jZoSvyEymK92xGu2r?usp=drive_link> . I would greatly appreciate any insights or suggestions you may have to help resolve this problem. Thank you for your time and guidance. Best regards, Vinay Maithani PhD Candidate, IIT Kharagpur vinaymaithan...@kgpian.iitkgp.ac.in
GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it>
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