[Wien] epl: Subscript out of range.

[Stefaan Cottenier]

If this calculation was started from scratch, then do not apply in1new 
during the say 10 first iterations (= -in1new 10) (that makes no sense 
together with an upper limit of 6 iterations as you use, one typically 
needs 40 of them).

Also, if this started from scratch, it might be more stable not to apply 
-orb yet. First roughly converge without -orb, save, then continue with 
-orb.

Stefaan


Jian-Xin Zhu wrote:
> Dear Prof. Blaha and Wien2k users,
> 
> I am running scf calculations using the following command
> 
> runsp_lapw -orb -cc 0.001 -i 6 -in1new 1 -p
> 
> After the first LAPW0 finishes,  I see a warning
> 
> epl: Subscript out of range.
> 
> I dig into the package (version wien2k_09.1) and find the variable is in 
> write_in1_lapw, which is in turn called by runsp_lapw (and should also 
> by run_lapw). As I understand, it is related to the option -in1new.
> 
> What can be done to fix it?
> 
> Thanks,
> 
> Jianxin
> 
> 
> 
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be