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Dear QE Users,
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<div class="">I am attempting to perform convergence tests on an 001 slab of TiO2 (anatase) (1x1 with 1 layer of TiO2 in the c direction). While I am not getting any errors when attempting a ‘relax’ calculation, I am finding the the slab never really reaches
a global minimum. I have decreased my convergence threshold and implemented Gaussian smearing but am still not reaching convergence. I have a ~ 15 angstrom vacuum layer implemented in the CELL_PARAMETERS block. Can someone who has more experience with surface
slabs assist? This will eventually be used with an adsorbate for further studies.</div>
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<div class="">I am including my input file:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">&CONTROL</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> calculation = 'relax',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> restart_mode = 'from_scratch',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> prefix='ANA',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> pseudo_dir='/work/04703/wjid/Pseudo',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> tstress=.true.,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> tprnfor=.true.,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">&SYSTEM</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ibrav=0,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> nat=12,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ntyp=2,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ecutwfc=60,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ecutrho=500,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> occupations='smearing',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> smearing='gaussian',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> degauss=0.01</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">&ELECTRONS</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> conv_thr = 1.0D-6,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> mixing_mode = 'local-TF',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> mixing_beta = 0.3d0,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> diagonalization = 'cg',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">&IONS</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ion_dynamics='bfgs',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">&CELL</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> cell_dynamics = 'bfgs',</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> press=0.1d0,</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_SPECIES</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Ti 47.88d0 Ti_PBE.UPF</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> O 16.00d0 O_PBE.UPF</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255); min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">CELL_PARAMETERS</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">7.18366994d0<span class="Apple-tab-span" style="white-space:pre">
</span> 0.0d0 0.0d0</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">0.0d0<span class="Apple-tab-span" style="white-space:pre">
</span> 7.18366994d0 0.0d0</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">0.0d0<span class="Apple-tab-span" style="white-space:pre">
</span> 0.0d0 41.94037d0</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255); min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_POSITIONS crystal</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">Ti 0.40773000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.14705900000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">Ti 0.59227000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.61764700000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">Ti 0.40773000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.38235300000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">Ti 0.59227000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.85294100000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.40773000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.33529400000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.59227000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.80588200000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.40773000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.57058800000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.59227000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.10000000000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.59227000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.66470600000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.40773000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.19411800000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.59227000000000 0.59227000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.42941200000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class="">O 0.40773000000000 0.40773000000000<span class="Apple-tab-span" style="white-space:pre">
</span> 0.90000000000000</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255); min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<span style="font-variant-ligatures: no-common-ligatures" class="">K_POINTS automatic</span></div>
<div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo; background-color: rgb(255, 255, 255);" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 4 4 1 0 0 0</span></div>
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<div class="">Thanks,</div>
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<div class="">Will DeBenedetti</div>
<div class="">Doctoral Candidate</div>
<div class="">Cornell University</div>
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