[QE-users] Problem for testing k convergence

[Anupriya Nyayban]

Dear experts/users,


I was trying to check the convergence for an orthorohmbic system and got
ecut convergence for 70. Later, I choose a smaller ecut of 40 for testing
kmesh convergence to reduce the computation time. But, I observed a
opposite pattern of convergence graph which is attached below. Please
suggest me what could be the possible reason! ( I choose the key 'K_POINTS
(automatic)' as ' $CUTOFF $CUTOFF $CUTOFF 1 1 1', where CUTOFF value varies
from 3 to 7.)

Any kind suggestions will be helpful for me.


Thank you

With regards
Anupriya Nyayban
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