No, your struct file is certainly not correct.
From the header I can see you want to do NaYbO2
So look into your struct file:
I see 4 atoms, but a stoichiometry of Na Yb4 O2 ???
Of course, also your RMTs are completely unphysical and the atoms are
much too close.
If one removes the 3rd
As Peter said, your structure is certainly wrong. There is a method already
in Wien2k to help avoid this type of problem for oxides. After running "x
nn" or "setrmt" you do "grep Bond *.outputnn". This will give you the bond
valence sums (see https://en.wikipedia.org/wiki/Bond_valence_method), whic
Dear all wien2k users,
Thankyou for your reply and guides.
> You need to link with the blacs library for openmpi.
I unsuccessfully recompiled wien2k by linking with the blacs library for
openmpias “mkl_blacs_openmpi_lp64” due to gfortran errors. The video of
this recompile is uploaded to a website
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