<div dir="ltr"><div dir="ltr">Dear PWSCF experts,<div><br></div><div>I am willing to find out how doping of oxygen in a surface of ZnS (wurtzite) changes its band structure. I have a slab model composed of 8 layers of ZnS, in which 2 sulfur atoms are replace with oxygen, and a 15 Angstrom vacuum on top of the surface. I am relaxing only the first two layers.</div>
<div>Now, my question is the sulfur or oxygen atoms on the top level resembles the surface that I am interested in; however, the sulfur (or zinc) atoms at the bottom are artifact of the model. How should I saturate them? </div>
<div><br></div>
<div>Can you please take a look on my input file and let me know if you have any suggestion? Thanks</div><div><br></div><div><div>&CONTROL</div><div> calculation = 'relax'</div><div> prefix = 'orig'</div>
<div> pseudo_dir = '/home/p/'</div><div> outdir = './tmp'</div><div> tstress = .true</div><div> tprnfor = .true</div><div>/</div><div>&SYSTEM</div>
<div> ibrav = 12</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>A<span class="Apple-tab-span" style="white-space:pre"> </span>= 11.3772</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>B<span class="Apple-tab-span" style="white-space:pre"> </span>= 11.3772</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>C<span class="Apple-tab-span" style="white-space:pre"> </span>= 40.0</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>cosAB<span class="Apple-tab-span" style="white-space:pre"> </span>= -0.5</div>
<div> nat = 153</div><div> ntyp = 3</div><div> ecutwfc = 30</div><div> ecutrho = 300</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>occupations<span class="Apple-tab-span" style="white-space:pre"> </span>= 'smearing'</div>
<div><span class="Apple-tab-span" style="white-space:pre"> </span>degauss<span class="Apple-tab-span" style="white-space:pre"> </span>= 0.01</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>smearing<span class="Apple-tab-span" style="white-space:pre"> </span>= 'gauss'</div>
<div>/</div><div>&ELECTRONS</div><div> mixing_mode = 'local-TF'</div><div> mixing_beta = 0.3</div><div>/</div><div>&IONS</div><div>/</div><div>ATOMIC_SPECIES</div><div> Zn 65.409 Zn.pbe-van.UPF</div>
<div> S 32.066 S.pbe-van_bm.UPF</div><div> O 15.9994 O.pbe-van_ak.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Zn 1.896209796 1.094779514 3.1132225450 0 0 0</div><div>S 0.000002678 2.189555203 2.3306235650 0 0 0</div>
<div>S 1.896209090 1.094779922 5.4413927710 0 0 0</div><div>Zn 0.000001973 2.189555611 6.2239919760 0 0 0</div><div>Zn 1.896209796 1.094779514 9.3347611820 0 0 0</div><div>S 0.000002678 2.189555203 8.5521622020 0 0 0</div>
<div>S 1.896209090 1.094779922 11.662931408 0 0 0</div><div>Zn 0.000001973 2.189555611 12.445530613 0 0 0</div><div>Zn 1.896209796 1.094779514 15.556299819 0 0 0</div><div>S 0.000002678 2.189555203 14.773700839 0 0 0</div>
<div>S 1.896209090 1.094779922 17.884470045 0 0 0</div><div>Zn 0.000001973 2.189555611 18.667069250 0 0 0</div><div>Zn 1.896209796 1.094779514 21.777838456 </div><div>S 0.000002678 2.189555203 20.995239476</div>
<div>S 1.896209090 1.094779922 24.106008682</div><div>Zn 0.000001973 2.189555611 24.888607887</div><div>S 0.000002678 2.189555203 27.216778113</div><div>Zn 0.000005649 4.379109319 3.1132225450 0 0 0</div>
<div>S -1.896201469 5.473885008 2.3306235650 0 0 0</div><div>S 0.000004943 4.379109727 5.4413927710 0 0 0</div><div>Zn -1.896202174 5.473885416 6.2239919760 0 0 0</div><div>Zn 0.000005649 4.379109319 9.3347611820 0 0 0</div>
<div>S -1.896201469 5.473885008 8.5521622020 0 0 0</div><div>S 0.000004943 4.379109727 11.662931408 0 0 0</div><div>Zn -1.896202174 5.473885416 12.445530613 0 0 0</div><div>Zn 0.000005649 4.379109319 15.556299819 0 0 0</div>
<div>S -1.896201469 5.473885008 14.773700839 0 0 0</div><div>S 0.000004943 4.379109727 17.884470045 0 0 0</div><div>Zn -1.896202174 5.473885416 18.667069250 0 0 0</div><div>Zn 0.000005649 4.379109319 21.777838456 </div>
<div>S -1.896201469 5.473885008 20.995239476</div><div>S 0.000004943 4.379109727 24.106008682</div><div>Zn -1.896202174 5.473885416 24.888607887</div><div>S -1.896201469 5.473885008 27.216778113</div>
<div>Zn -1.896198498 7.663439124 3.1132225450 0 0 0</div><div>S -3.792405616 8.758214813 2.3306235650 0 0 0</div><div>S -1.896199204 7.663439532 5.4413927710 0 0 0</div><div>Zn -3.792406321 8.758215221 6.2239919760 0 0 0</div>
<div>Zn -1.896198498 7.663439124 9.3347611820 0 0 0</div><div>S -3.792405616 8.758214813 8.5521622020 0 0 0</div><div>S -1.896199204 7.663439532 11.662931408 0 0 0</div><div>Zn -3.792406321 8.758215221 12.445530613 0 0 0</div>
<div>Zn -1.896198498 7.663439124 15.556299819 0 0 0</div><div>S -3.792405616 8.758214813 14.773700839 0 0 0</div><div>S -1.896199204 7.663439532 17.884470045 0 0 0</div><div>Zn -3.792406321 8.758215221 18.667069250 0 0 0</div>
<div>Zn -1.896198498 7.663439124 21.777838456</div><div>S -3.792405616 8.758214813 20.995239476</div><div>S -1.896199204 7.663439532 24.106008682</div><div>Zn -3.792406321 8.758215221 24.888607887</div>
<div>S -3.792405616 8.758214813 27.216778113</div><div>Zn 5.688625711 1.094783325 3.1132225450 0 0 0</div><div>S 3.792418593 2.189559014 2.3306235650 0 0 0</div><div>S 5.688625005 1.094783733 5.4413927710 0 0 0</div>
<div>Zn 3.792417888 2.189559422 6.2239919760 0 0 0</div><div>Zn 5.688625711 1.094783325 9.3347611820 0 0 0</div><div>S 3.792418593 2.189559014 8.5521622020 0 0 0</div><div>S 5.688625005 1.094783733 11.662931408 0 0 0</div>
<div>Zn 3.792417888 2.189559422 12.445530613 0 0 0</div><div>Zn 5.688625711 1.094783325 15.556299819 0 0 0</div><div>S 3.792418593 2.189559014 14.773700839 0 0 0</div><div>S 5.688625005 1.094783733 17.884470045 0 0 0</div>
<div>Zn 3.792417888 2.189559422 18.667069250 0 0 0</div><div>Zn 5.688625711 1.094783325 21.777838456</div><div>S 3.792418593 2.189559014 20.995239476</div><div>S 5.688625005 1.094783733 24.106008682</div>
<div>Zn 3.792417888 2.189559422 24.888607887</div><div>S 3.792418593 2.189559014 27.216778113 </div><div>Zn 3.792421564 4.379113130 3.1132225450 0 0 0</div><div>S 1.896214446 5.473888819 2.3306235650 0 0 0</div>
<div>S 3.792420858 4.379113538 5.4413927710 0 0 0</div><div>Zn 1.896213741 5.473889227 6.2239919760 0 0 0</div><div>Zn 3.792421564 4.379113130 9.3347611820 0 0 0</div><div>S 1.896214446 5.473888819 8.5521622020 0 0 0</div>
<div>S 3.792420858 4.379113538 11.662931408 0 0 0</div><div>Zn 1.896213741 5.473889227 12.445530613 0 0 0</div><div>Zn 3.792421564 4.379113130 15.556299819 0 0 0</div><div>S 1.896214446 5.473888819 14.773700839 0 0 0</div>
<div>S 3.792420858 4.379113538 17.884470045 0 0 0</div><div>Zn 1.896213741 5.473889227 18.667069250 0 0 0</div><div>Zn 3.792421564 4.379113130 21.777838456</div><div>S 1.896214446 5.473888819 20.995239476</div>
<div>O 3.792420858 4.379113538 23.706008682</div><div>Zn 1.896213741 5.473889227 24.888607887</div><div>O 1.896214446 5.473888819 26.816778113</div><div>Zn 1.896217417 7.663442935 3.1132225450 0 0 0</div>
<div>S 0.000010299 8.758218624 2.3306235650 0 0 0</div><div>S 1.896216711 7.663443343 5.4413927710 0 0 0</div><div>Zn 0.000009594 8.758219032 6.2239919760 0 0 0</div><div>Zn 1.896217417 7.663442935 9.3347611820 0 0 0</div>
<div>S 0.000010299 8.758218624 8.5521622020 0 0 0</div><div>S 1.896216711 7.663443343 11.662931408 0 0 0</div><div>Zn 0.000009594 8.758219032 12.445530613 0 0 0</div><div>Zn 1.896217417 7.663442935 15.556299819 0 0 0</div>
<div>S 0.000010299 8.758218624 14.773700839 0 0 0</div><div>S 1.896216711 7.663443343 17.884470045 0 0 0</div><div>Zn 0.000009594 8.758219032 18.667069250 0 0 0</div><div>Zn 1.896217417 7.663442935 21.777838456</div>
<div>S 0.000010299 8.758218624 20.995239476</div><div>S 1.896216711 7.663443343 24.106008682</div><div>Zn 0.000009594 8.758219032 24.888607887</div><div>S 0.000010299 8.758218624 27.216778113</div>
<div>Zn 9.481041626 1.094787136 3.1132225450 0 0 0</div><div>S 7.584834508 2.189562825 2.3306235650 0 0 0</div><div>S 9.481040920 1.094787544 5.4413927710 0 0 0</div><div>Zn 7.584833803 2.189563233 6.2239919760 0 0 0</div>
<div>Zn 9.481041626 1.094787136 9.3347611820 0 0 0</div><div>S 7.584834508 2.189562825 8.5521622020 0 0 0</div><div>S 9.481040920 1.094787544 11.662931408 0 0 0</div><div>Zn 7.584833803 2.189563233 12.445530613 0 0 0</div>
<div>Zn 9.481041626 1.094787136 15.556299819 0 0 0</div><div>S 7.584834508 2.189562825 14.773700839 0 0 0</div><div>S 9.481040920 1.094787544 17.884470045 0 0 0</div><div>Zn 7.584833803 2.189563233 18.667069250 0 0 0</div>
<div>Zn 9.481041626 1.094787136 21.777838456</div><div>S 7.584834508 2.189562825 20.995239476</div><div>S 9.481040920 1.094787544 24.106008682</div><div>Zn 7.584833803 2.189563233 24.888607887</div>
<div>S 7.584834508 2.189562825 27.216778113</div><div>Zn 7.584837479 4.379116941 3.1132225450 0 0 0</div><div>S 5.688630361 5.473892630 2.3306235650 0 0 0</div><div>S 7.584836773 4.379117349 5.4413927710 0 0 0</div>
<div>Zn 5.688629656 5.473893038 6.2239919760 0 0 0</div><div>Zn 7.584837479 4.379116941 9.3347611820 0 0 0</div><div>S 5.688630361 5.473892630 8.5521622020 0 0 0</div><div>S 7.584836773 4.379117349 11.662931408 0 0 0</div>
<div>Zn 5.688629656 5.473893038 12.445530613 0 0 0</div><div>Zn 7.584837479 4.379116941 15.556299819 0 0 0</div><div>S 5.688630361 5.473892630 14.773700839 0 0 0</div><div>S 7.584836773 4.379117349 17.884470045 0 0 0</div>
<div>Zn 5.688629656 5.473893038 18.667069250 0 0 0</div><div>Zn 7.584837479 4.379116941 21.777838456</div><div>S 5.688630361 5.473892630 20.995239476</div><div>S 7.584836773 4.379117349 24.106008682</div>
<div>Zn 5.688629656 5.473893038 24.888607887</div><div>S 5.688630361 5.473892630 27.216778113</div><div>Zn 5.688633332 7.663446746 3.1132225450 0 0 0</div><div>S 3.792426214 8.758222435 2.3306235650 0 0 0</div>
<div>S 5.688632626 7.663447154 5.4413927710 0 0 0</div><div>Zn 3.792425509 8.758222843 6.2239919760 0 0 0</div><div>Zn 5.688633332 7.663446746 9.3347611820 0 0 0</div><div>S 3.792426214 8.758222435 8.5521622020 0 0 0</div>
<div>S 5.688632626 7.663447154 11.662931408 0 0 0</div><div>Zn 3.792425509 8.758222843 12.445530613 0 0 0</div><div>Zn 5.688633332 7.663446746 15.556299819 0 0 0</div><div>S 3.792426214 8.758222435 14.773700839 0 0 0</div>
<div>S 5.688632626 7.663447154 17.884470045 0 0 0</div><div>Zn 3.792425509 8.758222843 18.667069250 0 0 0</div><div>Zn 5.688633332 7.663446746 21.777838456 </div><div>S 3.792426214 8.758222435 20.995239476 </div>
<div>S 5.688632626 7.663447154 24.106008682</div><div>Zn 3.792425509 8.758222843 24.888607887</div><div>S 3.792426214 8.758222435 27.216778113</div><div>K_POINTS automatic</div><div>
3 3 1 0 0 0</div></div></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div><span style="color:rgb(32,32,32);font-family:'Droid Sans',arial,sans-serif;font-size:13px">***************************************</span></div>
Amin Torabi<br>Ph.D. Student<br>Chemistry Dept.<br>Western University<br>London, On Canada, N6A 5B7<br><span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)">Phone: <a value="+15196612111" style="color:rgb(103,117,58)">519-661-2111</a> Ext: 87871</span><div>
<span style="font-family:'Droid Sans',arial,sans-serif;font-size:13px;border-collapse:collapse;color:rgb(32,32,32)">****************************************</span></div></div><br>
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