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? On Mon, Jan 19, 2026 at 11:41 PM uchit chaudhary <[email protected]> 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, <[email protected]> > 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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