[Wien] (no subject)

[Kurt Lejaeghere]

> 1. Usually the case.in1 generated by default is more than sufficient to get
> a good value of total energy. Why does it not work with Fe?
> 2. Can we know a priori that the default case.in1 would not work for a
> certain element or any system?

In general an LO has to be included when the same level of the  
underlying shell does not fully belong to the core. This is done  
automatically by WIEN2k. One in fact expands the basis set with  
functions that are linked to occupied orbitals.

With L=2 in iron this is not the case. The corresponding LO is only  
used for an improved flexibility, and this basis function is similar  
to an unoccupied orbital. The question whether an additional LO has to  
be included, is a matter of trial-and-error: you just wait and see if  
the original basis set suffices or not.

With kind regards

Kurt Lejaeghere

>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
> Lejaeghere
> Sent: Friday, June 25, 2010 1:21 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] (no subject)
>
> You asked this question before:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-April/012829.html
> (questions 1 and 2)
>
> With kind regards
>
> Kurt
>
> Citeren "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>:
>
>> Dear Kurt,
>> We do have to add a local orbital in case of Fe_225. But, do you know in
>> which cases do we have to add local orbitals. There is not much change in
>> the total energy even when we do not add the LO. It is added to remove any
>> warnings in the scf files.
>> But, in what cases and when do we have to add a LO.
>>
>> Any suggestions
>>
>> Suddhasattwa
>>
>> -----Original Message-----
>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
>> Lejaeghere
>> Sent: Thursday, June 24, 2010 10:29 PM
>> To: ??
>> Cc: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] (no subject)
>>
>> I do not find any problems. You have probably used too many trial
>> files in the same directory, maybe with too small a cut-off energy. I
>> recommend you start over in a new directory with only the same
>> struct-file. You should use a cut-off energy of -7 since clear
>> semi-core states can be found and core leakage occurs.
>>
>> With kind regards
>>
>> Kurt Lejaeghere
>> Ghent University, Belgium
>>
>> Citeren ?? <wangjingjing at ciac.jl.cn>:
>>
>>> Sir,
>>>    I have seen your answers about "QTL Warning for Fe_cubic_Space
>>> Group 225" in Wien mailing list. I have met the same problem or even
>>> worse: an "L2main - QTL-B Error" is reported. I have tried many ways
>>> but cannot remove the error. The associated files are listed in
>>> attachments. any suggentions will be appreciated!
>>>
>>
>>
>>
>>
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>
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