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 <mamani...@gmail.com> >To: users@lists.quantum-espresso.org >Subject: [QE-users] Problem for testing k convergence >Message-ID: > <CAA3WfUgnZGn26WNAbsGLTX=g2nsu2s2fmntgyyrj+f7rp+8...@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 >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: ><http://lists.quantum-espresso.org/pipermail/users/attachments/20201001/be963aef/attachment-0001.html> >-------------- next part -------------- >A non-text attachment was scrubbed... >Name: Kmesh.eps >Type: application/postscript >Size: 25982 bytes >Desc: not available >URL: >http://lists.quantum-espresso.org/pipermail/users/attachments/20201001/be963aef/attachment-0001.eps> > ------------------------------
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