[Wien] epl: Subscript out of range.

[Peter Blaha]

Nobody will be able to help without more info.

About QTL-B errors: I (and others) have written several mails in the 
past, how to fix the problem, or at least how to provide us with the 
necessary information, for which atom / l-value / energy the problem 
occurs and how the case.in1 file (or the corresponding section in 
case.scf1) looks like.

About EPL error: If you still have this error, please send me the
case.scf1, case.scf2 case.struct and case.in1 file (use my private email).


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