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