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
