<div dir="ltr"><div dir="auto">For general reference, this turned out to be a compiler bug.</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Jan 3, 2019, 12:42 foyevtsova <<a href="mailto:foyevtsova@phas.ubc.ca" target="_blank">foyevtsova@phas.ubc.ca</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thank you for your reply.<br>
<br>
All the formatted files are there and have no NaN. After removing *broy* <br>
files and restarting I see the same behaviour.<br>
<br>
The system is LaNiO3 with an implanted Li ion. I do a regular <br>
initialisation and then<br>
<br>
runsp_lapw -orb<br>
<br>
with +U on Ni-d and La-f.<br>
<br>
The same is happening for a slab of SrBiO3 and LaLuO3 when one does a <br>
spin-polarized calculation, both with and without +U on La-f and Lu-f.<br>
<br>
Thanks,<br>
Kateryna<br>
<br>
On 2019-01-02 15:28, Laurence Marks wrote:<br>
> This is printed by mixer when it detects that there is something wrong<br>
> with the *broyd* files, and/or some other input densities/potentials.<br>
> It normally occurs when you do something like a normal calculation<br>
> then switch to +U without deleting the prior history. Without more<br>
> information I cannot trace it exactly. Look to see if all the<br>
> formatted files are there, and have no NaN. Sometimes sub-programs<br>
> crash but the cycle keeps going.<br>
> <br>
> Maybe do "rm *broy* " and try again.<br>
> <br>
> N.B., convergence will be very slow as you are doing unsafe Pratt<br>
> mixing.<br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a> [1]<br>
> <br>
> On Wed, Jan 2, 2019, 15:46 foyevtsova <<a href="mailto:foyevtsova@phas.ubc.ca" rel="noreferrer" target="_blank">foyevtsova@phas.ubc.ca</a> wrote:<br>
> <br>
>> Dear wien2k community,<br>
>> <br>
>> I am getting an<br>
>> <br>
>> ":WARN : ERROR in reading files, restarted"<br>
>> <br>
>> in case.scf and case.scfm, while the scf cycle itself is not<br>
>> interrupted<br>
>> and all .error files are empty. The convergence, however, is<br>
>> extremely<br>
>> slow.<br>
>> <br>
>> I've noticed that this happens when I have La atoms in the unit cell<br>
>> and<br>
>> do a spin-polarized calculation, though this might be a coincidence.<br>
>> <br>
>> The version used is WIEN2k_18.2 (Release 17/7/2018).<br>
>> <br>
>> Thank you,<br>
>> Kateryna<br>
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</blockquote></div>