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 <[email protected]> On Behalf Of uchit > chaudhary > Sent: Tuesday, January 20, 2026 12:44 PM > To: [email protected] > Subject: Re: [Wien] Error in optic > > You don't often get email from [email protected]. 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? _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
