I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the simulation result is :-"convergence NOT achieved after *** iterations: stopping". I tried it by changing different parameters but same problem is coming. Here i am attaching the input file. Please check where I am wrong.
I tried it for " ecutwfc= 40, 70, 90 ecutrho= 400, 700, 900 cell_factor= 2.5, 3.5. Regards Mahendra Jalkhediya IIT Kanpur
test_mos2_system.in
Description: Binary data
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