[Wien] Wien2k OPTIC crashing for XMCD calculation
Santu Baidya
santubaidya2009 at gmail.com
Fri May 15 17:35:52 CEST 2015
Dear Gavin Abo,
Thank you for your suggestions. I shall try this and see if it can remove
the error.
Thanks again,
Santu Baidya
On 15 May 2015 at 20:33, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> An additional comment:
>
> 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.
>
>
> On 5/15/2015 1:23 AM, Peter Blaha wrote:
>
>> 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 <pblaha at theochem.tuwien.ac.at
>>> <mailto:pblaha at theochem.tuwien.ac.at>> 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
>>>
>> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150515/1ef91683/attachment.html>
More information about the Wien
mailing list