[Wien] "ERROR in reading files, restarted"

[Laurence Marks]

For general reference, this turned out to be a compiler bug.

On Thu, Jan 3, 2019, 12:42 foyevtsova <foyevtsova at phas.ubc.ca wrote:

> Thank you for your reply.
>
> All the formatted files are there and have no NaN. After removing *broy*
> files and restarting I see the same behaviour.
>
> The system is LaNiO3 with an implanted Li ion. I do a regular
> initialisation and then
>
> runsp_lapw -orb
>
> with +U on Ni-d and La-f.
>
> The same is happening for a slab of SrBiO3 and LaLuO3 when one does a
> spin-polarized calculation, both with and without +U on La-f and Lu-f.
>
> Thanks,
> Kateryna
>
> On 2019-01-02 15:28, Laurence Marks wrote:
> > 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
> > http://www.numis.northwestern.edu [1]
> >
> > 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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