[Wien] "ERROR in reading files, restarted"

[foyevtsova]

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
> 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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