You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence
of commands.
If this does not help, send us the EXACT list of commands you entered !!
Am 15.05.2015 um 09:01 schrieb Santu Baidya:
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
** 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.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as
i see from forum.....
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom
e) x optic -so -up
Then the problem comes with error.......
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PC Routine Line Source
opticc 00000000004E9ABD Unknown Unknown Unknown
opticc 00000000004E85C5 Unknown Unknown Unknown
opticc 0000000000492599 Unknown Unknown Unknown
opticc 0000000000451DCA Unknown Unknown Unknown
opticc 00000000004515C0 Unknown Unknown Unknown
opticc 000000000047126B Unknown Unknown Unknown
opticc 000000000046E60E Unknown Unknown Unknown
opticc 000000000043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 000000000041D3A5 MAIN__ 460 opmain.f
opticc 00000000004036AC Unknown Unknown Unknown
libc.so.6 00002AF40916AC36 Unknown Unknown Unknown
opticc 0000000000403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line "XMCD 1 L23" in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha <[email protected]
<mailto:[email protected]>> wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
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
GGA+U spin polarized calculation using "runsp_lapw -orb -p".
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line "XMCD 1 L23"
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it
crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c
upoptic.def failed
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
atoms which is not big. So why should it crash !!!!
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".
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 ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671 <tel:%2B43-1-5880115671>
Fax: +43-1-5880115698 <tel:%2B43-1-5880115698>
email: [email protected]
<mailto:[email protected]>
-----------------------------------------
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_______________________________________________
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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