<HTML><BODY><br>Dear wien2k community,<br>In the new version of WIEN2k the hybrid functionals are compatible with spin-orbit. <br>However, using such combination I can not continue calculations after I change the k-mesh.<br><br>As a minimal non-working example, to compute the GaAs (the .struct is fine, the band structure with e.g. mBJ is perfect, for completeness it is in attachment) I am trying to <br>$ init_lapw -b -vxc 19 -rkmax 8<br>$ run_lapw<br>$ init_hf_lapw (choose 32 nband in GaAs.hf, 36 nband in GaAs.in1c number of k =30 )<br>$ run_lapw -hf<br>$ initso_lapw (everything default)<br>$ run_lapw -hf -so<br>This works, but if I then follow UG 4.5.8 and <br>$ mv GaAs.klist_fbz GaAs.klist_fbz_old<br>$ mv GaAs.klist_ibz GaAs.klist_ibz_old<br>$ mv GaAs.outputkgenhf GaAs.outputkgenhf_old<br>$ run_kgenhf_lapw (choose 300)<br>$ run_lapw -hf -so -newklist<br>The result is <br> LAPW0 END<br> LAPW0 END<br> LAPW1 END<br> LAPW2 END<br> CORE END<br>error in read_weight: wrong case.weighthfnoso<br><br>Am I doing something wrong? The error message is strange and I can not understand how it is related with what I am doing.<br><br>By the way, doing the same with reduced mesh, it gets worse: there is memory error on a first iteration with spin-orbit,<br>something like (this one for ubuntu 16.04 / ifort 15.0.1+mkl / xeon E5420)<br>*** Error in `.../WIEN2k_18/hfc': munmap_chunk(): invalid pointer: 0x0000000000d4cc90 ***<br>The exact message may be different for different machines/compilers, but I could not find the working combination. .<br><br>Thank you in advance.<br><br>Sincerely,<br>Mikhail Nestoklon<br></BODY></HTML>