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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>
</p>
3) Create the case.inm yourself by using the two commands:<br>
x lstart<br>
cp super.inm_st super.inm<br>
<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>
</p>
<div class="moz-cite-prefix">On 6/27/2018 1:36 PM, prasad jayasena
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1848368911.3622118.1530128201186@mail.yahoo.com">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">
<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>
</div>
</blockquote>
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