[Wien] Error while doing AfM calculation

[Peter Blaha]

Of course we cannot correct your input file without any details. It 
might be that your struct file for an AFM setup is wrong too.


I suggest that you do a normal spinpolarized calculation (runsp_lapw).

Make sure that your case.insp file is properly initialized. You should run

instgen -ask   BEFORE  init_lapw and define spin-up/dn or non-magnetic 
(eg. O atoms) properly.

Regards

Am 23.04.2021 um 07:49 schrieb 413119008 at nitt.edu:
>
> sir
>
> Iam using wien2k 19.2 in my ubuntu system.while running scf 
> calculation for3 atom system AFM, iam getting the following error
>
>>   stop error
>
> #10  0xffffffffffffffff
> #9  0x55eac48ddf09
> #8  0x1470ab12dbf6
> #7  0x55eac48ddede
> #6  0x55eac48dfc98
> #5  0x1470aba28379
> #4  0x1470aba26e9a
> #3  0x1470aba23ba4
> #2  0x1470ab8b769d
> #1  0x1470ab8b6ed5
> #0  0x1470ab8b632a
> Error termination. Backtrace:
>
> Fortran runtime error: Bad integer for item 6 in list input
> At line 41 of file struct_afm_check.f (unit = 5, file = 
> 'NaYbO2.inclmcopy')
>
> whether this error occure due to wrong rotational vector.If yes how 
> can i choose correct one for my compound
>
> with Regrads
> Narayanan Nambooodir P
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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