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<p>part of INPUT in the scf .in is below<br>
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<p>&SYSTEM<br>
nat=162,<br>
ntyp = 2,<br>
degauss = 0.02,<br>
nspin = 2,<br>
ecutwfc = 100,<br>
ibrav = 0,<br>
nbnd=1000,<br>
occupations = 'smearing',<br>
smearing = 'mp',<br>
starting_magnetization(1)=0.5,<br>
starting_magnetization(2)=0.0,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1e-10,<br>
mixing_beta = 0.3,<br>
electron_maxstep = 900,<br>
mixing_mode='local-TF',<br>
mixing_ndim=10,<br>
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<p>Thank you </p>
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Jayangani
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Ranasinghe, Jayangani <jir520@mail.usask.ca><br>
<b>Sent:</b> Friday, August 25, 2017 4:26 PM<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] convergence issue</font>
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<p>Dear QE developers and experts</p>
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<p>I am trying to do third order force constant calculation in a 3x3x3 supercell. I have 190 input files and I am continuing the scf runs for each. I have set the convergence criteria 1.0E-10. However SCF run doesn't stop after this is achieved. As copied
below ethr went to 10^-11 at 108 th step and decreased 10^-14 by 900th step. But didn't stop. My problem is why this is happening and how to control the convergence criteria to meet the given threshold.? </p>
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<p>I played with mixing_mode, mixing_ndim etc... but it didn't help <br>
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<p>Thank you</p>
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Jayangani
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