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<div>Dear developers and users</div><div><br></div><div>I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic). However I ended up with an error. Can someone suggest me a way to do it please.</div><div><br></div><div><br></div><div><span> Fatal Error occured:<br></span><div><span> Unknown lattice type: CYZ</span></div><div><span></span><br></div><div><br></div><div><br></div><div>Thank you</div><div><br></div><div>Prasad<br></div><span><br></span><br></div><div><br></div>
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<div><b>From:</b> prasad jayasena <prasad.j86@yahoo.com></div><div><b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at></div><div><b>Sent:</b> Thursday, June 28, 2018, 2:14:24 p.m. CST</div><div><b>Subject:</b> Re: [Wien] How to calculate work function</div><div><br></div>
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<div><br clear="none"></div><div>Dear Professor <span><span style="font-size:12.8px;">Laurence Marks</span></span><br clear="none"></div><div><br clear="none"></div><div>Thank you so much for your answer. This discussion was very valuable<br clear="none"></div><div><br clear="none"></div><div>Prasad<br clear="none"></div>
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On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks <L-marks@northwestern.edu> wrote:
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<span style="color:rgb(0,0,0);font-family:Helvetica, Arial, sans-serif;font-size:16px;text-decoration-color:initial;float:none;display:inline;">v5,v5c,v5x</span> are at z=0.5. v5 (1st number) is the total potential, v5c is the Coulomb and v5x is the exchange. (For a good calculation v5x should be small, it will never be zero.)<br clear="none"><div><br clear="none"></div><div>Whether one should use v5 or v5c is something I have debated with myself. I suspect that there are enough uncertainties in the XC used that they are equally bad.</div></div><div class="ydpeb791150yiv7733241694gmail_extra"><br clear="none"><div class="ydpeb791150yiv7733241694gmail_quote">On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena <span dir="ltr"><<a shape="rect" href="mailto:prasad.j86@yahoo.com" rel="nofollow" target="_blank">prasad.j86@yahoo.com</a>></span> wrote:<br clear="none"><blockquote class="ydpeb791150yiv7733241694gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div>Dear Prof. Gavin Abo</div>
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<div>Thank you very much. Yes it worked and I could finish one scf calculation with spin polarization.</div>
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<div>I have one more question.<br clear="none">
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<div>I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction I believe I need z-component of Vzero . I found the values below from scf0 file and I am not quite sure which one is the relevant value.</div>
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<div><span>:VZERO:v0,v0c,v0x -1.73141 -0.86375 -0.86766 v5,v5c,v5x 0.38171 0.39653 -0.01482<br clear="none">
:VZERY:v0,v0c,v0x -0.49951 0.00000 -0.49951 v5,v5c,v5x -0.49951 0.00000 -0.49951<br clear="none">
:VZERX:v0,v0c,v0x -0.86692 -0.32162 -0.54530 v5,v5c,v5x -0.91974 -0.41621 -0.50353<br clear="none">
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</span><div>I checked the userguide:</div>
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</span><div style="font-size:14.944px;font-family:sans-serif;">:<span class="ydpeb791150yiv7733241694m_-1200164675286123958ydp5cc6281chighlight ydpeb791150yiv7733241694m_-1200164675286123958ydp5cc6281cselected">VZER</span>O Gives the total, Coulomb and xc-potential at z=0 and z=0.5 (meaningfull only for slab</div>
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</span></span><div style="font-size:14.944px;font-family:sans-serif;">calculations)</div>
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<div>I think VZERY and VZERX are not relevant and not meaningful in my case since I have the slab in the z direction. But I am not sure which value is at z=0.5?
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<div>I am sorry that I tried userguide and the mailing list to find any description on this. But I couldn't.</div>
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<div>Thank you for your understanding and for your valuable comments</div>
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<div>Prasad<br clear="none">
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<div>On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo <<a shape="rect" href="mailto:gsabo@crimson.ua.edu" rel="nofollow" target="_blank">gsabo@crimson.ua.edu</a>> wrote:
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<p>Regarding the "<span>head: cannot open 'super.inm' for reading: No such file or directory</span>", yes, that is most likely because you missing a necessary step.</p>
<p>There should be different methods that you could use to solve that:</p>
<p>1) Since super.inm is automatically created by init_lapw, use the terminal command: init_lapw</p>
<p>2) If you use w2web, after clicking "initialize calc." in the menu, create the super.inm file by clicking on the button: Prepare input files</p>
<p>Note: Make sure you clicked the "x lstart" button first to create super.inm_st before clicking the "Prepare input files" button.<br clear="none">
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3) Create the case.inm yourself by using the two commands:<br clear="none">
x lstart<br clear="none">
cp super.inm_st super.inm<br clear="none">
<p>Regarding the "<span>no super.clmsum(_old) file found</span>", did you run "x dstart" during your "x symmetry, copy struct_st, instgen_lapw,
<font color="#ff0000">etc</font>" steps to create the super.clmsum file?<br clear="none">
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<div class="ydpeb791150yiv7733241694m_-1200164675286123958yiv2864529010moz-cite-prefix">On 6/27/2018 1:36 PM, prasad jayasena wrote:<br clear="none">
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<div>Dear Prof Gavin Abo</div>
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<div>Thank you for your valuable instruction and for your time.</div>
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<div>I couldn't get this corrected yet. I am giving all the steps I followed and the recieved error below.</div>
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<div>I am doing the calculation in "super" folder only</div>
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<div>1. mkdir super</div>
<div>2. cd super</div>
<div>3. makestruct <br clear="none">
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<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 clear="none">
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<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>
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<div>After this I did the other initilize steps as it is through w2web interface <br clear="none">
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<div>x symmetry, copy struct_st, instgen_lapw, etc</div>
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<div>When I run SCF calculation now I am getting the following error in STDOUT</div>
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<div><span>head: cannot open 'super.inm' for reading: No such file or directory<br clear="none">
head: cannot open 'super.inm' for reading: No such file or directory<br clear="none">
no super.clmsum(_old) file found, which is necessary for lapw0 !<br clear="none">
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<div><span>> stop error</span></div>
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<div><span>I am not sure whether I am following the correct path or if I am missing some necessary steps.
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<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.
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<div><span>I appreciate very much if someone can correct me on this. I am really lost</span></div>
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<div><span>Thank you in advance</span></div>
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<div><span>Prasad<br clear="none">
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</blockquote></div><br clear="none"><br clear="all"><div><br clear="none"></div>-- <br clear="none"><div class="ydpeb791150yiv7733241694gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px;">Professor Laurence Marks</span><br clear="none"></div><div dir="ltr"><span style="font-size:12.8px;">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px;">Albert Szent-Gyorgi</span><br clear="none"><a shape="rect" href="http://www.numis.northwestern.edu" rel="nofollow" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px;">Corrosion in 4D: </span><a shape="rect" href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px;" rel="nofollow" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px;">Partner of the CFW 100% program for gender equity, </span><a shape="rect" href="http://www.cfw.org/100-percent" style="font-size:12.8px;" rel="nofollow" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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