[Wien] Problems with hf and so

Mikhail Nestoklon nestoklon at mail.ru
Sun Jan 6 22:05:12 CET 2019


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
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