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<div>Dear Prof Gavin Abo</div><div><br></div><div>Thank you for your valuable instruction and for your time.</div><div><br></div><div>I couldn't get this corrected yet. I am giving all the steps I followed and the recieved error below.</div><div><br></div><div>I am doing the calculation in "super" folder only</div><div><br></div><div>1. mkdir super</div><div>2. cd super</div><div>3. makestruct <br></div><div>4. cp init.struct super.struct <span>( MgO structure correctly viewed through XCRYSDEN - so n doubt about up to this step)</span></div><div><span></span>5. x supercell (1x1x5 supercell with 30 bohr vacuum in z direction created)<br></div><div>6 cp super_super.struct super.struct ( structure is correct, viewed through xcrysden)</div><div>7. x nn</div><div>8. (warning appeared) cp super.struct_nn super.struct</div><div>9. x nn</div><div>10. x sgroup</div><div>11. cp super.struct_sgroup super.struct</div><div><br></div><div>After this I did the other initilize steps as it is through w2web interface <br></div><div>x symmetry, copy struct_st, instgen_lapw, etc</div><div><br></div><div>When I run SCF calculation now I am getting the following error in STDOUT</div><div><br></div><div><span>head: cannot open 'super.inm' for reading: No such file or directory<br>head: cannot open 'super.inm' for reading: No such file or directory<br>no super.clmsum(_old) file found, which is necessary for lapw0 !<br><br></span><div><span>> stop error</span></div><div><span><br></span></div><div><span><br></span></div><div><span>I am not sure whether I am following the correct path or if I am missing some necessary steps. <br></span></div><div><span><br></span></div><div><span>Truly I am not sure the correct way to do this. I believe after correct supercell I should do initilize the structure and then run the required run_lapw or runsp_lapw with -orb -dm -so options as required. <br></span></div><div><span><br></span></div><div><span>I appreciate very much if someone can correct me on this. I am really lost</span></div><div><span><br></span></div><div><span>Thank you in advance</span></div><div><span><br></span></div><div><span>Prasad<br></span></div></div><div><br></div><div><br></div><div><br></div></div><div id="yahoo_quoted_0621438933" class="yahoo_quoted">
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On Tuesday, June 26, 2018, 8:13:03 p.m. CST, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<p>If it helps, there are the following related posts:</p>
<a rel="nofollow" shape="rect" class="yiv1059910614moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html</a><br clear="none">
<a rel="nofollow" shape="rect" class="yiv1059910614moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html</a><br clear="none">
<a rel="nofollow" shape="rect" class="yiv1059910614moz-txt-link-freetext" target="_blank" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html</a><br clear="none">
<a rel="nofollow" shape="rect" class="yiv1059910614moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html</a><br clear="none">
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Regarding the super.in0 error, if you have a folder X, usually you
have X.struct in the folder that you use to create X_super.struct
(generated by "x supercell"). Did you use the same directory for
your supercell after that:<br clear="none">
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save_lapw -d X_unitcell<br clear="none">
cp X_super.struct X.struct<br clear="none">
init_lapw <- Used to create X.in0<br clear="none">
<br clear="none">
or did you create a new Y folder (called super) for the supercell
calculation; for example, using something like:<br clear="none">
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mkdir super<br clear="none">
cp super.struct ./super/super.struct<br clear="none">
cd super<br clear="none">
init_lapw <- Used to create super.in0<br clear="none">
<br clear="none">
However, I cannot be of much help beyond that.<br clear="none">
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<div class="yiv1059910614yqt8518338120" id="yiv1059910614yqt94619"><div class="yiv1059910614moz-cite-prefix">On 6/26/2018 4:42 PM, prasad jayasena
wrote:<br clear="none">
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Dear developers and users</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><br clear="none">
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">I need to calculate work function
of a semiconductor. I have not done this calculation before.</div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"> I tried to complete the MgO
example in the web (2016-work shop by prof. Blaha) and watched
the video too. It explains the way for creating supercell
nicely and I could generate the seven layer supercell with a
gap. But after that I am lost.</div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Can anyone tell me what I have to
do next please? I tried running scf, but it crashed with the
error <span>"stop error: the required input file super.in0
for the next step could not be found"</span></div>
<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><span><br clear="none">
</span></div>
<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Can I do this for systems with
hubbard U and Spin Orbital coupling, If possible how I should
add them?</div>
<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Thank you in advance.</div>
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<div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">Prasad<br clear="none">
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</blockquote></div>
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