[Wien] epl: Subscript out of range.

[Jian-Xin Zhu]

Dear Stefaan,

Thanks for the suggestion. My calculation failed within 10 iterations.  
In some cases, it failed at the zeroth iteration by printing out
L2main: QTL-B error.  So I had to change case.in1 manually. But for  
other cases, it failed after the 3rd iteration, which motivated me to  
try -in1new.

I notice the issue is discussed at the end of UG and online FAQ.  
However, it seems not trivial to fix it.
Surely I appreciate if you can also share the experience.

Jianxin


On Sep 19, 2009, at 11:58 PM, Stefaan Cottenier wrote:

>
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> -- 
> 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
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