[Wien] Error in optic

[uchit chaudhary]

I have all the final working files in the case directory with the name
"case.xxxx", after the command:
x lapw1 -band

x lapwso

The case.vspup is empty and further : x optic -so -up (not working)



On Mon, 19 Jan 2026, 8:40 pm uchit chaudhary, <uchitchaudhary99 at gmail.com>
wrote:

> Dear experts,
>
> I followed all the steps as suggested in the article:
> https://doi.org/10.1016/j.cpc.2020.107648
> Steps that I did:
> 1. init_lapw -b -vxc 13 -rkmax 7 -numk 500
> 2. run_lapw -ec 0.00001 -cc 0.0001
> 3. save_lapw -d noSOC
> 4. init_so lapw
> 5. run_lapw -ec 0.00001 -cc 0.0001 -so
> 6. created 3 input files are:
> #case.in1c
> WFFIL  EF=.33516062466211660370 Old .3350864623863498 0.3351977058
>  (WFFIL, WFPRI, ENFIL, SUPWF)
>  7.00     10   6   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2    0.30     0.0000 CONT 1
>  2   -1.09     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
>  1    0.30     0.0000 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2    0.30     0.0000 CONT 1
>  2   -2.65     0.0010 CONT 1
>  0    0.30     0.0000 CONT 1
>  0   -0.82     0.0010 CONT 1
>  1    0.30     0.0000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       5.0    30   emin / de (emax=Ef+de) /
> band
> ##############
> case.inso
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  5.0                Emin, Emax
>     0 0 1                           h,k,l (direction of magnetization)
>  2                       number of atoms with RLO
> 1 0.30 0.0000 CONT             atom-number, E-param for RLO
> 2 0.30 0.0000 CONT             atom-number, E-param for RLO
> 0 0      number of atoms without SO, atomnumbers
> ###############3
> case.inop
> 99999 1       number of k-points, first k-point
> -5.0 5.0 9999 Emin, Emax for matrix elements, NBvalMAX
> 2             number of choices (columns in *outmat): 2: hex or tetrag.
> case
> 1             Re xx
> 3             Re zz
> ON           ON/OFF   writes MME to unit 4
>
> Choices:
> 1......Re <x><x>
> 2......Re <y><y>
> 3......Re <z><z>
> 4......Re <x><y>
> 5......Re <x><z>
> 6......Re <y><z>
> 7......Im <x><y>
> 8......Im <x><z>
> 9......Im <y><z>
>
> ########################
> created cae.klist_band for L-Gamma-X
> Then:
> x lapw1 -band
> x lapwso
> ln -s case.vsp case.vspup
> ln -s case.vsp case.vspdn
> ln -s case.vectorso case.vectorsoup
> x optic -so -up (does not worked)
> this is the error:
> At line 53 of file atpar_op.f (unit = 18, file = 'test.vspup')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0  0x14fcee15cd11 in ???
> #1  0x14fcee15d859 in ???
> #2  0x14fcee15e53f in ???
> #3  0x14fcee3a1c4b in ???
> #4  0x14fcee3a226a in ???
> #5  0x14fcee39ecd0 in ???
> #6  0x14fcee3a35a4 in ???
> #7  0x14fcee3a4a1b in ???
> #8  0x55f39982bb70 in ???
> #9  0x55f399846701 in ???
> #10  0x55f399837225 in ???
> #11  0x55f39982834e in ???
> #12  0x14fceddd8082 in __libc_start_main
> at ../csu/libc-start.c:308
> #13  0x55f39982837d in ???
> #14  0xffffffffffffffff in ???
> 0.114u 0.015s 0:00.13 92.3% 0+0k 0+64io 0pf+0w
> error: command   /home/uchit/wien2k_23.1-installed/WIEN2k_23.1/opticc
> upoptic.def   faile
>  Is there any mistake in calculation?
>
> Best regards,
> Uchit Chaudhary
>
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