<div dir="ltr">Dear Gavin Abo,<div><br></div><div> Thank you for your suggestions. I shall try this and see if it can remove the error.</div><div><br></div><div>Thanks again,</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><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/f823a3560d9dc7737c5e35f3a640216e83b364a9.png"></div><div class="gmail_extra"><br><div class="gmail_quote">On 15 May 2015 at 20:33, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">An additional comment:<br>
<br>
I have seen that input conversion error before when IPRINT in case.inc was set to 1 for only "some" atoms. Setting IPRINT = 1 for "all" atoms in the case.inc file seemed to remove the error.<div class="HOEnZb"><div class="h5"><br>
<br>
On 5/15/2015 1:23 AM, Peter Blaha wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
You cannot do XMCD without spin-orbit coupling.<br>
<br>
You NEVER added a line with lapwso in your description of what you actually did and also the lapw2 step (-fermi) is missing.<br>
<br>
Please check carefully the UG and previous posts on the EXACT sequence of commands.<br>
<br>
If this does not help, send us the EXACT list of commands you entered !!<br>
<br>
<br>
Am 15.05.2015 um 09:01 schrieb Santu Baidya:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*<br>
** Thank you for your suggestions. As you see from my previous mail I<br>
first did GGA+U+SO calculation for XMCD of Co L23 edge.<br>
It did not work and I moved to GGA+U cal.<br>
<br>
I first did scf calculation under GGA+U+SO. then ran these commands as<br>
i see from forum.....<br>
a) runsp -so -dm -orb -c -s lapw1 -e lcore<br>
b) x kgen -so (for dense grid)<br>
c) x lapw1 -up/dn -orb -p(for eigenvalues)<br>
d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom<br>
e) x optic -so -up<br>
<br>
Then the problem comes with error.......<br>
<br>
running OPTIC in parallel mode<br>
[1] 24537<br>
forrtl: severe (64): input conversion error, unit 35, file<br>
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup<br>
Image PC Routine Line Source<br>
opticc 00000000004E9ABD Unknown Unknown Unknown<br>
opticc 00000000004E85C5 Unknown Unknown Unknown<br>
opticc 0000000000492599 Unknown Unknown Unknown<br>
opticc 0000000000451DCA Unknown Unknown Unknown<br>
opticc 00000000004515C0 Unknown Unknown Unknown<br>
opticc 000000000047126B Unknown Unknown Unknown<br>
opticc 000000000046E60E Unknown Unknown Unknown<br>
opticc 000000000043BEFA cor_mat_ 220<br>
sph-UPcor_tmp.f<br>
opticc 000000000041D3A5 MAIN__ 460 opmain.f<br>
opticc 00000000004036AC Unknown Unknown Unknown<br>
libc.so.6 00002AF40916AC36 Unknown Unknown Unknown<br>
opticc 0000000000403589 Unknown Unknown Unknown<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 24543<br>
OPTIC - ERROR<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
** OPTIC crashed!<br>
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w<br>
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def<br>
failed<br>
<br>
<br>
That is why I moved to normal GGA+U calculation and got again problem in<br>
optic and posted in forum.<br>
<br>
I would like to mention here when I did not add line "XMCD 1 L23" in<br>
case.inop optic program ran without any problem.<br>
<br>
<br>
So please suggest me to know the problem here and solve it.<br>
<br>
Thankin you,<br>
<br>
Santu Baidya<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
On 15 May 2015 at 11:59, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
You need spin-orbit coupling for xmcd<br>
<br>
Am 14.05.2015 um 20:58 schrieb Santu Baidya:<br>
<br>
Dear Prof. Blaha and Wien2k users,<br>
<br>
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)<br>
for calculating xmcd spectra of Co L23 edge for 8 atoms system.<br>
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<br>
crashes with error:<br>
<br>
running OPTIC in parallel mode<br>
[1] 13265<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13273<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13281<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13289<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
[1] 13295<br>
[1] + Done ( cd $PWD; $t $exe<br>
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...<br>
** OPTIC crashed!<br>
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w<br>
error: command /home/santu/wien2k/14/opticcpara -up -c<br>
upoptic.def failed<br>
<br>
After looking into other such error in wen2k forum I do not find<br>
its solution which led me to report it in the forum and asking<br>
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<br>
led me to do normal GGA+U calculation for trial. But it gives me<br>
same "optic crash".<br>
<br>
<br>
I would like to request you to help me to solve this problem in<br>
running optic program. Is wien2k optic program is unstable for<br>
XMCD calculation ?!<br>
<br>
<br>
Thanking you in advance,<br>
<br>
Santu Baidya<br>
University of Duisburg<br>
Germany<br>
</blockquote></blockquote>
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