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 >
_______________________________________________ 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
