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Hi Tran,</div>
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I tried to reduce mixing_beta to 0.3 and ecutwfc to 30.0. The simulation converged after 70 steps of iteration.</div>
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Many thanks for your suggestions. Have a nice day! <span id="🙂">🙂</span></div>
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Sincerely yours,</div>
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Wenda Wu</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of VNU Quang Tran <tranquang@vnu.edu.vn><br>
<b>Sent:</b> Wednesday, September 28, 2022 18:20<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [EXT] Re: [QE-users] Convergence Not Achived in one-step SCF Calculation</font>
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<div>Hi <span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">Wenda Wu,</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">You may want to play with mixing_beta and smearing. Otherwise, you may try with ecutwfc, k-point if they are not checked for convergence. Increasing the number
of iterations does not usually help.</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">Tran Van Quang</span></div>
<div><span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">VNU</span></div>
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