[Wien] (no subject)

[Kurt Lejaeghere]

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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