<div dir="ltr">Dear Will,<div><br></div><div>Can you elaborate on what do you mean by it never reaches the minimum? It is hard for me to see what actually went wrong.  </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Apr 23, 2017 at 9:15 PM, William Joseph Ivan DeBenedetti <span dir="ltr"><<a href="mailto:wjd74@cornell.edu" target="_blank">wjd74@cornell.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



<div style="word-wrap:break-word">
Dear QE Users,
<div><br>
</div>
<div>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>
<div><br>
</div>
<div>I am including my input file:</div>
<div><br>
</div>
<div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">&CONTROL</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> calculation = 'relax',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> 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)">
<span style="font-variant-ligatures:no-common-ligatures"> prefix='ANA',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> pseudo_dir='/work/04703/wjid/<wbr>Pseudo',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> tstress=.true.,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> tprnfor=.true.,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">&SYSTEM</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> ibrav=0,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> nat=12,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> ntyp=2,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> ecutwfc=60,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> ecutrho=500,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> occupations='smearing',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> smearing='gaussian',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> degauss=0.01</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">&ELECTRONS</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> 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)">
<span style="font-variant-ligatures:no-common-ligatures"> 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)">
<span style="font-variant-ligatures:no-common-ligatures"> 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)">
<span style="font-variant-ligatures:no-common-ligatures"> diagonalization = 'cg',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">&IONS</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> ion_dynamics='bfgs',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">&CELL</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> cell_dynamics = 'bfgs',</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> press=0.1d0,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">/</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures"> 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)">
<span style="font-variant-ligatures:no-common-ligatures"> 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">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">CELL_PARAMETERS</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">7.18366994d0<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</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)">
<span style="font-variant-ligatures:no-common-ligatures">0.0d0<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</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)">
<span style="font-variant-ligatures:no-common-ligatures">0.0d0<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</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">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS crystal</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">Ti     0.40773000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.14705900000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">Ti     0.59227000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.61764700000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">Ti     0.40773000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.38235300000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">Ti     0.59227000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.85294100000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.40773000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.33529400000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.59227000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.80588200000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.40773000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.57058800000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.59227000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.10000000000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.59227000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.66470600000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.40773000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.19411800000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.59227000000000      0.59227000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</span>  0.42941200000000</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">O      0.40773000000000      0.40773000000000<span class="m_5940261957035256906Apple-tab-span" style="white-space:pre-wrap">
</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">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">K_POINTS automatic</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span style="font-variant-ligatures:no-common-ligatures">  4 4 1 0 0 0</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255);min-height:13px">
<span style="font-variant-ligatures:no-common-ligatures"></span><br>
</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
<div>
<div>Will DeBenedetti</div>
<div>Doctoral Candidate</div>
<div>Cornell University</div>
</div>
<br>
</div>
</div>

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