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<div>Dear Prof. Gavin Abo</div><div><br></div><div>Thank you very much. Yes it worked and I could finish one scf calculation with spin polarization.</div><div><br></div><div>I have one more question.<br></div><div><br></div><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><div><br></div><div><span>:VZERO:v0,v0c,v0x -1.73141 -0.86375 -0.86766 v5,v5c,v5x 0.38171 0.39653 -0.01482<br>:VZERY:v0,v0c,v0x -0.49951 0.00000 -0.49951 v5,v5c,v5x -0.49951 0.00000 -0.49951<br>:VZERX:v0,v0c,v0x -0.86692 -0.32162 -0.54530 v5,v5c,v5x -0.91974 -0.41621 -0.50353<br><br></span><div><span><div>I checked the userguide:</div><span><div style="font-size: 14.944px; font-family: sans-serif;">:<span class="ydp5cc6281chighlight ydp5cc6281cselected">VZER</span>O Gives the total, Coulomb and xc-potential at z=0 and z=0.5 (meaningfull only for slab</div></span></span><div><span><span><div style="font-size: 14.944px; font-family: sans-serif;">calculations)</div></span></span></div><div>a<br></div><br></div><div><br></div><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? <br></div><div>I am sorry that I tried userguide and the mailing list to find any description on this. But I couldn't.</div><div><br></div><div>Thank you for your understanding and for your valuable comments</div><div><br></div><div><br></div><div>Prasad<br></div><div><br></div><div><br></div><div><br></div><br></div><div><br></div>
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On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<div><div id="yiv2864529010"><div>
<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">
</p>
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">
</p>
<div class="yiv2864529010yqt4034824868" id="yiv2864529010yqtfd21787"><div class="yiv2864529010moz-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>
<div><br clear="none">
</div>
<div>Thank you for your valuable instruction and for your
time.</div>
<div><br clear="none">
</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 clear="none">
</div>
<div>I am doing the calculation in "super" folder only</div>
<div><br clear="none">
</div>
<div>1. mkdir super</div>
<div>2. cd super</div>
<div>3. makestruct <br clear="none">
</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 clear="none">
</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 clear="none">
</div>
<div>After this I did the other initilize steps as it is
through w2web interface <br clear="none">
</div>
<div>x symmetry, copy struct_st, instgen_lapw, etc</div>
<div><br clear="none">
</div>
<div>When I run SCF calculation now I am getting the following
error in STDOUT</div>
<div><br clear="none">
</div>
<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">
<br clear="none">
</span>
<div><span>> stop error</span></div>
<div><span><br clear="none">
</span></div>
<div><span><br clear="none">
</span></div>
<div><span>I am not sure whether I am following the correct
path or if I am missing some necessary steps. <br clear="none">
</span></div>
<div><span><br clear="none">
</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 clear="none">
</span></div>
<div><span><br clear="none">
</span></div>
<div><span>I appreciate very much if someone can correct me
on this. I am really lost</span></div>
<div><span><br clear="none">
</span></div>
<div><span>Thank you in advance</span></div>
<div><span><br clear="none">
</span></div>
<div><span>Prasad<br clear="none">
</span></div>
</div>
</div>
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</blockquote>
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