[Wien] Error in optic

[Peter Blaha]

Then I do not understand the error message of optics:

At line 53 of file atpar_op.f (unit = 18, file = 'test.vspup')
Fortran runtime error: End of file
----------------------------------------
What gives:
ls -als case.vsp*


If case.vspup is empty, you made an error with the ln command.



Am 19.01.2026 um 18:56 schrieb 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 <mailto: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 <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
> 
> 
> _______________________________________________
> 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

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------