[Wien] "ERROR in reading files, restarted"

[Laurence Marks]

This is printed by mixer when it detects that there is something wrong with
the *broyd* files, and/or some other input densities/potentials. It
normally occurs when you do something like a normal calculation then switch
to +U without deleting the prior history. Without more information I cannot
trace it exactly. Look to see if all the formatted files are there, and
have no NaN. Sometimes sub-programs crash but the cycle keeps going.

Maybe do "rm *broy* " and try again.

N.B., convergence will be very slow as you are doing unsafe Pratt mixing.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jan 2, 2019, 15:46 foyevtsova <foyevtsova at phas.ubc.ca wrote:

> Dear wien2k community,
>
> I am getting an
>
> ":WARN :  ERROR in reading files, restarted"
>
> in case.scf and case.scfm, while the scf cycle itself is not interrupted
> and all .error files are empty. The convergence, however, is extremely
> slow.
>
> I've noticed that this happens when I have La atoms in the unit cell and
> do a spin-polarized calculation, though this might be a coincidence.
>
> The version used is WIEN2k_18.2 (Release 17/7/2018).
>
> Thank you,
> Kateryna
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