<div dir="ltr">Dear Prof. Blaha, <div><br></div><div> Thank you for your suggestions. I just checked with IPRINT=1 in case.inc and run the command :</div><div>runsp_lapw -c -orb -so -dm -s lapw1 -e lcore<br></div><div><br></div><div>I see only case.corewfup is written like:</div><div><br></div><div><div>5 core states for this atom</div><div> CORE STATES = 1S CORE ENERGY= -556.944185523 Ry</div><div> 1.566175859332E-02 1.587299056058E-02 1.608706725090E-02 1.630402685993E-02</div><div> 1.652390809300E-02 1.674675007382E-02 1.697259231350E-02 1.720147549682E-02</div><div> 1.743344019798E-02 1.766852787682E-02 1.790678041154E-02 1.814824025932E-02</div><div> 1.839295044917E-02 1.864095457937E-02 1.889229682973E-02 1.914702196809E-02</div><div> 1.940517535835E-02 1.966680296810E-02 1.993195137666E-02 2.020066778307E-02</div><div> 2.047300001416E-02 2.074899653284E-02 2.102870644637E-02 2.131217951484E-02</div></div><div> so on.....</div><div><br></div><div>But in case.corewfdn there is no such information, only written....</div><div><br></div><div><div> 5 core states for this atom</div><div> 5 core states for this atom</div><div> 1 core states for this atom</div><div> 1 core states for this atom</div><div> 5 core states for this atom</div><div> 5 core states for this atom</div><div> 1 core states for this atom</div><div> 1 core states for this atom</div></div><div><br></div><div><br></div><div>After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it shows the error....</div><div><br></div><div> forrtl: severe (64): input conversion error, unit 36, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn</div><div><div>Image PC Routine Line Source </div><div>opticc 00000000004E9ABD Unknown Unknown Unknown</div><div>opticc 00000000004E85C5 Unknown Unknown Unknown</div><div>opticc 0000000000492599 Unknown Unknown Unknown</div><div>opticc 0000000000451DCA Unknown Unknown Unknown</div><div>opticc 00000000004515C0 Unknown Unknown Unknown</div><div>opticc 000000000047126B Unknown Unknown Unknown</div><div>opticc 000000000046E60E Unknown Unknown Unknown</div><div>opticc 000000000043BEFA cor_mat_ 220 sph-UPcor_tmp.f</div><div>opticc 000000000041D3A5 MAIN__ 460 opmain.f</div><div>opticc 00000000004036AC Unknown Unknown Unknown</div><div>libc.so.6 00002B34A030CC36 Unknown Unknown Unknown</div><div>opticc 0000000000403589 Unknown Unknown Unknown</div><div>[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...</div><div>[1] 10693</div></div><div><br></div><div><br></div><div><br></div><div>As if it can not read case.corewfdn. Is there anything that I should do to case.inc for up and down separately though I see only one case.inc and case.inc_st files. There is a case.incup file with no data.</div><div><br></div><div>Thanking you ,</div><div><br></div><div>Santu Baidya</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On 18 May 2015 at 12:33, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Did you set IPRINT=1 in case.inc (and rerun lcore) ??<br>
<br>
Check the content of the file CoO.corewfup<br>
<br>
<br>
---------------<br>
forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup<span class="HOEnZb"><font color="#888888"><br>
-- <br>
<br>
P.Blaha<br>
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