[Wien] Fwd: XMCD_Optic_error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jun 14 15:22:45 CEST 2018
Thank you very much for looking into this issue and fixing it.
Yes, a student was extending optics to HELOs (to allow a proper
calculation at higher excitation energies) about 2 years ago and
apparently he broke the XMCD option.
The fix will be included in WIEN2k_18, which I hope to release in the
next days (after we have beta-tested it during our WIEN2k workshop which
runs right now at Boston College) ...
Peter
Am 14.06.2018 um 07:25 schrieb Gavin Abo:
> The XMCD calculations seem to be seriously broken in WIEN2k 17.1. I
> suspect that any structure will run into an XMCD error similar to:
>
> username at computername:~/wiendata/testXMCD$ x optic -so -up
> emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
> XMCD selected for atom 1 L23
> LSO= T
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> opticc 0804AAE8 atpar_ 114 atpar_op.f
> opticc 0806CA77 cor_mat_ 340 sph-UPcor_tmp.f
> opticc 0805799A MAIN__ 476 opmain.f
> opticc 08049CB7 Unknown Unknown Unknown
> libc.so.6 55664AF3 Unknown Unknown Unknown
> 0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w
> error: command /home/gavin/WIEN2k/opticc upoptic.def failed
>
> The problem seems to be from unallocated variables in
> SRC_optic/sph-UPcor.frc. What I did was copy some of the allocate
> variable lines from the sph-UP.frc (normal optic routine) to the
> sph-UPcor.frc (XMCD routine). The sph-UP.frc does not have deallocate
> statements but sph-UPcor.frc has deallocate statements at the end of the
> file. So I also put deallocate statements for each of the allocated
> variables that were added. My patch file for that called sph-UPcor.patch
> is available at the link below. The program completes without the above
> error when the patch is applied:
>
> username at computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic
> username at computername:~/WIEN2k/SRC_optic$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch
> ...
> username at computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc
> sph-UPcor.patch
> patching file sph-UPcor.frc
> username at computername:~/WIEN2k/SRC_optic$ cd ..
> username at computername:~/WIEN2k$ ./siteconfig
> ...
> Selection: R
> ...
> Selection: S
> Which program to recompile? optic
> ...
> Compile time errors (if any) were:
>
> Check file compile.msg in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
>
> Press RETURN to continue
> ...
> Selection: Q
> username at computername:~/WIEN2k$ cd ~/wiendata/testXMCD
> username at computername:~/wiendata/testXMCD$ x optic -so -up
> emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
> XMCD selected for atom 1 L23
> LSO= T
> OPTIC END
> 107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w
>
> For example, WIEN2k 14.2 used a "LOGICAL loor(0:lomax)" on line 58 in
> sph-UPcor.frc. So I believe the XMCD calculations worked in 14.2 but
> likely broke starting in 16.1 when it seems a switch was made to use
> "allocate (loor(0:lomax,1:nloat_max))" instead but it seems the line did
> not make it into the file.
>
> However, if someone has a completed a XMCD calculation from a past
> WIEN2k version when it was working, it would help if they could check
> and confirm if when the sph-UPcor.patch is applied it gives the same or
> similar XMCD results.
>
>
> On 3/5/2018 12:32 AM, Jyoti Thakur wrote:
>>
>> Respected Sir
>>
>> I am trying to run the XMCD calculations for simple case of bcc Fe. I
>> saw in WIEN2k mailing list related to XMCD problems;
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html
>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html>
>>
>> I have followed these steps:
>> 1) runsp_lapw -p
>> 2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced
>> symmetry
>> 3) edit fe.in2, fe.inc as per UG instructions
>> 4) cp fe.struct fe.ksym & xkgen -so with large kmesh
>> 5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x
>> lcore -up/dn -p
>>
>> after that if I run the optic command without XMCD then it run
>> successfully & fe.symmatup files get generated.
>>
>> But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p
>> command: optic crashed (as given below) and fe.symmatup, fe.symmat1up
>> and fe.symmat2up remains empty.
>>
>>
>> x optic -up -p
>> running OPTIC in parallel mode
>> [1] 12025
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 12030
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 12035
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 12040
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> ** OPTIC crashed!
>> 0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
>> error: command /home/manish/program/WIEN17/opticpara -up
>> upoptic.def failed
>>
>>
>>
>> x optic -up -so -p
>> running OPTIC in parallel mode
>> [1] 7382
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> opticc 0000000000403B82 atpar_ 111
>> atpar_op.f
>> opticc 000000000044438C cor_mat_ 340
>> sph-UPcor_tmp.f
>> opticc 000000000041C00F MAIN__ 476
>> opmain.f
>> opticc 000000000040291C Unknown Unknown Unknown
>> libc.so.6 0000149870F95830 Unknown Unknown Unknown
>> opticc 0000000000402809 Unknown Unknown Unknown
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 7388
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> opticc 0000000000403B82 atpar_ 111
>> atpar_op.f
>> opticc 000000000044438C cor_mat_ 340
>> sph-UPcor_tmp.f
>> opticc 000000000041C00F MAIN__ 476
>> opmain.f
>> opticc 000000000040291C Unknown Unknown Unknown
>> libc.so.6 0000148CE9CC1830 Unknown Unknown Unknown
>> opticc 0000000000402809 Unknown Unknown Unknown
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 7394
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> opticc 0000000000403B82 atpar_ 111
>> atpar_op.f
>> opticc 000000000044438C cor_mat_ 340
>> sph-UPcor_tmp.f
>> opticc 000000000041C00F MAIN__ 476
>> opmain.f
>> opticc 000000000040291C Unknown Unknown Unknown
>> libc.so.6 00001499C8207830 Unknown Unknown Unknown
>> opticc 0000000000402809 Unknown Unknown Unknown
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 7400
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> opticc 0000000000403B82 atpar_ 111
>> atpar_op.f
>> opticc 000000000044438C cor_mat_ 340
>> sph-UPcor_tmp.f
>> opticc 000000000041C00F MAIN__ 476
>> opmain.f
>> opticc 000000000040291C Unknown Unknown Unknown
>> libc.so.6 0000146C94AC0830 Unknown Unknown Unknown
>> opticc 0000000000402809 Unknown Unknown Unknown
>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
>> rm -f .lock_$lockfile[$p] ) >> ...
>> ** *OPTIC crashed!*
>> 0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w
>> error: command /home/manish/program/WIEN17/opticcpara -up -c -so
>> upoptic.def failed
>>
>> Please help me to resolve this problem.
>> Thanks in advance!!!!
>>
>> --
>> warm regards:
>>
>> ....................
>> Priti Rani
>> Junior Research Fellow
>> DST-EMR Project
>> Department of Physics
>> Kurukshetra University
>> Kurukshetra-136119
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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