[Wien] Error in optic

Mon Jan 19 20:20:08 CET 2026

Hi,

While going through the steps in [1]:

username at computername:~/wiendata/GaAs$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_24.1 (Release 1/8/2024)

init_lapw -b -vxc 13 -rkmax 7 -numk 500

...

x lapwso

Here, I encountered the following error:

username at computername:~/wiendata/GaAs$ ln -s GaAs.vsp GaAs.vspup
ln: failed to create symbolic link 'GaAs.vspup': File exists

When I checked, I found that error was caused by there being empty files 
for GaAs.vspdn and GaAs.vspup (which must have been created by the 
program in an early step):

username at computername:~/wiendata/GaAs$ ls -l *.vsp*
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp
-rw-rw-r-- 1 username username     0 Jan 19 08:23 GaAs.vspdn
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vspdn_st
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp_old
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vsp_st
-rw-rw-r-- 1 username username     0 Jan 19 09:23 GaAs.vspup

Following Prof. Blaha's advice at [2] resolved the problem when I did:

username at computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspup
username at computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspdn
username at computername:~/wiendata/GaAs$ cp GaAs.vectorso GaAs.vectorsoup
username at computername:~/wiendata/GaAs$ x optic -so -up
STOP  OPTIC END
129.611u 1.995s 2:11.81 99.8%    0+0k 504+302208io 2pf+0w

[1] https://arxiv.org/abs/2007.03816v1
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23931.html

Kind Regards,

Gavin
WIEN2k user

On 1/19/2026 10:56 AM, uchit chaudhary wrote:
> 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
>     <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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