<div dir="ltr">Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte<span style="white-space:nowrap"><b>,</b></span><div><span style="white-space:nowrap"><b> </b> Thank you for your suggestions. As you see from my previous mail I first did GGA+U+SO calculation for XMCD of Co L23 edge.</span></div><div><span style="white-space:nowrap"> It did not work and I moved to GGA+U cal. </span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"> I first did scf calculation under GGA+U+SO. then ran these commands as i see from forum.....</span></div><div><span style="white-space:nowrap">a) runsp -so -dm -orb -c -s lapw1 -e lcore</span></div><div><span style="white-space:nowrap">b) x kgen -so (for dense grid)</span></div><div><span style="white-space:nowrap">c) x lapw1 -up/dn -orb -p(for eigenvalues)</span></div><div><span style="white-space:nowrap">d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom</span></div><div><span style="white-space:nowrap">e) x optic -so -up</span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap">Then the problem comes with error.......</span></div><div><span style="white-space:nowrap"><br></span></div><div><div style><span style="white-space:nowrap">running OPTIC in parallel mode</span></div><div style><span style="white-space:nowrap">[1] 24537</span></div><div style><span style="white-space:nowrap">forrtl: severe (64): input conversion error, unit 35, file /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup</span></div><div style><span style="white-space:nowrap">Image PC Routine Line Source </span></div><div style><span style="white-space:nowrap">opticc 00000000004E9ABD Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 00000000004E85C5 Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 0000000000492599 Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 0000000000451DCA Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 00000000004515C0 Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 000000000047126B Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 000000000046E60E Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 000000000043BEFA cor_mat_ 220 sph-UPcor_tmp.f</span></div><div style><span style="white-space:nowrap">opticc 000000000041D3A5 MAIN__ 460 opmain.f</span></div><div style><span style="white-space:nowrap">opticc 00000000004036AC Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">libc.so.6 00002AF40916AC36 Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">opticc 0000000000403589 Unknown Unknown Unknown</span></div><div style><span style="white-space:nowrap">[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...</span></div><div style><span style="white-space:nowrap">[1] 24543</span></div></div><div><div style><span style="white-space:nowrap">OPTIC - ERROR</span></div><div style><span style="white-space:nowrap">[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...</span></div><div style><span style="white-space:nowrap">** OPTIC crashed!</span></div><div style><span style="white-space:nowrap">0.036u 0.024s 0:05.26 0.9%<span class="" style="white-space:pre"> </span>0+0k 0+1016io 0pf+0w</span></div><div style><span style="white-space:nowrap">error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def failed</span></div></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap">That is why I moved to normal GGA+U calculation and got again problem in optic and posted in forum.</span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap">I would like to mention here when I did not add line "XMCD 1 L23" in case.inop optic program ran without any problem.</span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap">So please suggest me to know the problem here and solve it.</span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap">Thankin you,</span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap">Santu Baidya</span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap"><br></span></div><div style><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"> </span></div><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/8f487e9379351eb243a37ce829380a5a9acb8002.png"></div><div class="gmail_extra"><br><div class="gmail_quote">On 15 May 2015 at 11:59, 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">You need spin-orbit coupling for xmcd<span class=""><br>
<br>
Am 14.05.2015 um 20:58 schrieb Santu Baidya:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Prof. Blaha and Wien2k users,<br>
<br>
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct file. The did normal<br>
GGA+U spin polarized calculation using "runsp_lapw -orb -p".<br>
<br>
Then I ran few commands as mentioned in userguide and wien2k forum:<br>
1) x kgen -p (for denser grid)<br>
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)<br>
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)<br>
4) editing case.inop file with additional line "XMCD 1 L23"<br>
5) x optic -orb -up -p<br>
<br>
Before optic it ran very well. But after running optic it crashes with error:<br>
<br>
running OPTIC in parallel mode<br>
[1] 13265<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13273<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13281<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13289<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13295<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
** OPTIC crashed!<br></span>
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w<span class=""><br>
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed<br>
<br>
After looking into other such error in wen2k forum I do not find its solution which led me to report it in the forum and asking for solution if known. My system has only 8<br>
atoms which is not big. So why should it crash !!!!<br>
Even I tried in GGA+U+SO calculation I got same problem which led me to do normal GGA+U calculation for trial. But it gives me same "optic crash".<br>
<br>
<br>
I would like to request you to help me to solve this problem in running optic program. Is wien2k optic program is unstable for XMCD calculation ?!<br>
<br>
<br>
Thanking you in advance,<br>
<br>
Santu Baidya<br>
University of Duisburg<br>
Germany<br>
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</span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: <a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
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