[QE-users] Problem for testing k convergence (Yang Liu)

[liuyang]

Dear Anupriya Nyayban


When I try to relax a system, I first run scf calculations with different k mesh, ecutwfc and ecutrho. Generally, total energy of the system seldom varys (I suppose the calculation is convergent)  with somewhat dense k meshes, and relatively large ecutwfc and ecutrho. Then I would choose some appropriate k mesh and ecutwfc and ecutrho for oncoming relaxation. 


I'm not sure if this is effective for you.


Regards


Yang Liu



>------------------------------
>
>Message: 7
>Date: Thu, 1 Oct 2020 10:50:58 +0530
>From: Anupriya Nyayban <mamaniphy at gmail.com>
>To: users at lists.quantum-espresso.org
>Subject: [QE-users] Problem for testing k convergence
>Message-ID:
>	<CAA3WfUgnZGn26WNAbsGLTX=g2NsU2S2fmntGYYrj+F7Rp+8Z_A at mail.gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>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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