[Wien] Error in optic

[Rubel, Oleg]

If "x optic -so -up" did not fail, which non-empty files did it generate? (you can check with "ls -ltr")
Also, it is important to specify your WIEN2k version.

Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of uchit
> chaudhary
> Sent: Tuesday, January 20, 2026 12:44 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Error in optic
> 
> 	You don't often get email from uchitchaudhary99 at gmail.com. Learn
> why this is important <https://aka.ms/LearnAboutSenderIdentification>
> 
>   Caution: External email.
> Dear experts,
> 
> I calculated effective mass in GGA-PBE using this command init_lapw -b -vxc 13
> -rkmax 7 -numk 500 run_lapw -ec 0.00001 -cc 0.0001 Then edited GaAs.in1c
> and GaAs.inop and run this:
> x lapw1
> x optic
> x mstar -settol 1.0e-5
> The calculation is successful.
> 
> But when I included SOC, I got error like this:
>  Detected input arguments = 2
>  Input mommat file = ./GaAs.mommat2up
>  Degeneracy tolerance dEtol = 1.0e-5 [Ha]  Confirming text-to-number
> conversion dEtol =  1.00000E-05 [Ha]  The input file ./GaAs.mommat2up was
> found.
>   number of lines in mommat file = 213314  Entering the main loop...
>  ikpt =           1
>  n =           1
>  k =           5
>  m =           1
>  alpha =           1
>  beta =           1
>  pij(alpha,n,k) =                           (NaN,NaN)
>  pij(beta,k,m) =                           (NaN,NaN)
>  pij(beta,n,k) =                           (NaN,NaN)
>  pij(alpha,k,m) =                           (NaN,NaN)
>  dEij(n,k) =   2.64745392E-02
>  dEij(m,k) =   2.64745392E-02
>  dM =                            (NaN,NaN)
>  dE =   -2.64745392E-02
>  p2 =                            (NaN,NaN)
> STOP Error: dM is not finite
> 0.147u 0.011s 0:00.15 100.0% 0+0k 0+32io 0pf+0w
> 
> 
> When I checked I found that the command x optic -up -so did not create this
> file: GaAs.mommat2up The following process I did:
> init_lapw -b -vxc 13 -rkmax 7 -numk 500
> run_lapw -ec 0.00001 -cc 0.0001
> save_lapw -d nonSOC
> 
> init_so_lapw (here, I chose 1 0 0 direction and applied SOC for Ga and As and
> non-spin) run_lapw -ec 0.00001 -cc 0.0001 -so
> 
> edited GaAs.in1c and GaAs.inso and used Emax 5.0 x lapw1 x lapwso rm
> GaAs.vspup rm GaAs.vspdn cp GaAs.vsp GaAs.vspup cp GaAs.vsp GaAs.vspdn
> cp GaAs.vectorso GaAs.vectorsoup (here I checked GaAs.vsp which is not
> empty) Edited GaAs.inop and it is like this:
> 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>
> 
> Then,
> x optic -so -up (but did not generated GaAs.mommat2up file when I checked
> this) x mstar -up -settol 1.0e-5 The calculation is not completed.
> 
> I think the optic program does not supported in my case " Create symbolic
> links (or copy) to emulate a spin-polarized calculation for the optics module"
> 
> How to solve this issue? Did I make any mistake in following the steps?