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Dear users,
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<div class="">I am using QE version 7.1 and have an issue with pw.x. I want to perform calculations under uniaxial stress. Therefore, I first want to optimize my unit cell with vc-relax to a stress tensor of (almost) zero. In order to reduce the Pulay stress,
I increased <span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">ecutwfc =85.0</span> and decreased <span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">forc_conv_thr = 1e-5. </span><font color="#000000" class="">Then
the calculation runs normally. However in the last bfgs step I get the following message</font></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Message from routine bfgs:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> history already reset at previous step: exiting</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Energy error = 9.7E-09 Ry</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Gradient error = 2.2E-05 Ry/Bohr</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Cell gradient error = 7.2E-03 kbar</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> (criteria: energy < 1.0E-05 Ry, force < 1.0E-05 Ry/Bohr, cell < 5.0E-01 kbar)</span></div>
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<div class=""><font color="#000000" class="">although the energy and the forces seem to be converged. The message doesn’t appear for calculations with lower </font><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">ecutwfc
and </span> <span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">forc_conv_thr = 1e-5 </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">or higher </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">forc_conv_thr </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">and </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">ecutwfc
=85.0. </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">So, the issue seems to be the combination of </span><font color="#000000" class=""> </font><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">ecutwfc
=85.0</span> and <span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;" class="">forc_conv_thr = 1e-5, </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">but I would like to use these settings.</span> <font color="#000000" class="">Does
anyone know how I can fix this problem?</font></div>
<div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class=""><br class="">
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<div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Please find the input and output attached:</span></div>
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<div class=""><font color="#000000" class=""><span style="caret-color: rgb(0, 0, 0);" class=""><a href="https://www.dropbox.com/scl/fo/23qm5su4cwaottsiegclq/h?dl=0&rlkey=bc1m6modrjhqvdjpagduxktda" class="">https://www.dropbox.com/scl/fo/23qm5su4cwaottsiegclq/h?dl=0&rlkey=bc1m6modrjhqvdjpagduxktda</a></span></font></div>
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<div class=""><font color="#000000" class=""><span style="caret-color: rgb(0, 0, 0);" class="">—</span></font></div>
<div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Mike Pionteck</span></div>
<div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Justus-Liebig-Universität Gießen</span></div>
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