<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14pt"><div><span style="font-family: 'Courier New', courier, monaco, monospace, sans-serif;">Dear All</span></div><div><span style="font-family: 'Courier New', courier, monaco, monospace, sans-serif;">I have problem in calculating the band structure, so i saw this email on the wien2k site</span></div><div><br></div><pre><span style="color: rgb(205, 35, 44);">Thank you very much for this report and the analysis.
It will be updated in the next version of WIEN2k.
Am 16.01.2012 18:30, schrieb Muechler, Lukas:
><i> Hey everyone,
</i>><i>
</i>><i> I've bee having an issue with plotting the bandstructure of large supercells with SOC, as can also be found in the Mailingslist for several cases.
</i>><i>
</i>><i> The error that occurs is as follows
</i>><i>
</i>><i> " number of k-points read in case.vector= (something)
</i>><i> forrtl: severe (174): SIGSEGV, segmentation fault occurred"
</i>><i>
</i>><i> I noticed that this only occurs when systems with a large number of bands are used, so I looked into <span style="font-size: 32px; font-weight: bold;">spagh.f</span> and found this:
</i>><i> -------------------------------------------------------------------------------------------------
</i>><i> !
</i>><i> !.....ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST
</i>><i> ! NUMBER OF EIGENVALUES
</i>><i> !
</i>><i> 200 continue
</i>><i> nu_min=999
</i>><i> write(*,*) 'number of k-points read in case.vector=',n_kpt
</i>><i> do 205 j=1,n_kpt
</i>><i> if (n_ene(j).lt.nu_min) then
</i>><i> nu_min=n_ene(j)
</i>><i> k_min=j
</i>><i> endif
</i>><i> 205 continue
</i>><i> write(6,*) 'smallest number eigenvalues at k=',k_min,' (',&
</i>><i> k_name(k_min),')'
</i>><i> write(6,*) ' =',nu_min
</i>><i> -------------------------------------------------------------------------------------------------
</i>><i>
</i>><i> Since the program stops at this point and the number of bands in my case (heavy atoms) is larger than 999, I increased it to 1500 and now it works.
</i>><i> The bandstructure looks good aswell, so I think this number should be higher than 999.
</i>><i>
</i>><i> Best,
</i>><i>
</i>><i> Lukas Muechler</i></span></pre><pre><i><br></i></pre><pre><i><br></i></pre><pre><span>But in my calculations i couldn't find this</span><i> </i><span><span><span style="font-weight: bold; font-size: 32px; font-style: italic;">spagh.f file. </span><span style="font-size: 18px;">So please can some one help me that how i can reach to this file.</span></span></span></pre><pre><span style="font-size: large;">Regard </span></pre><pre><span style="font-size: large;">Sikander</span></pre></div></body></html>