[Wien] Fw: plz help required

[Rocquefelte]

Could you copy and paste the ":log" file?
Regards

Xavier



On 04/10/2012 07:58 AM, arqum hashmi wrote:
> Thanks a lot Sir Xavier,
>
> but i mentioned before that i am doing non spin polarized calculation 
> so why i include spin orbit interaction. why it gives this option 
> although i did non-spin polarized calculation.
>
> Please guide me in this regard because this error not has any sense.
>
> Best Regards
> Arqum hashmi
>
> ------------------------------------------------------------------------
> *From:* Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, April 9, 2012 10:45 PM
> *Subject:* Re: [Wien] Fw: plz help required
>
> The error message indicates that you should include one more option to 
> your LAPW2 calculation (-so). It seems that you did a spin-orbit 
> calculation before.
> Thus the correct command should be (at least):
>
> x lapw2 -qtl -c -p -so
>
> And if you did a spin polarized calculation, you should also include 
> (-up) and then (-dn):
>
> x lapw2 -qtl -c -p -so -up
> x lapw2 -qtl -c -p -so -dn
>
> A way to solve the problem yourself is to look at the origin of the 
> missing file "GBG-2.energyso_1".
> In the userguide, at page 36, a table provides all the input and 
> output files of the routines used in WIEN2k.
> It appears in this table that case.energyso is created by LAPWSO and 
> case.energy is used by LAPW2.
>
> Best Regards
>
> Xavier
>
>
> On 04/09/2012 10:09 AM, arqum hashmi wrote:
>> Dear wien 2k users ,
>>
>> i am doing non spin polarized calculation and i want to calculate 
>> partial charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p 
>> with option calculate partial charges it gives this error.
>> running LAPW2 in parallel mode
>> calculating QTL's from parallel vectors
>> FERMI - Error
>> 0.084u 0.124s 0:00.32 62.5%	0+0k 0+0io 0pf+0w
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>> (standard_in) 1: parse error
>>
>> when i saw error files in lapw2.error file, this error message is printed there
>>
>>   Error in LAPW2
>>   'LAPW2' - can't open unit: 30
>>   'LAPW2' -        filename: GBG-2.energyso_1
>> i don't know how to solve this and why this error occurred.
>>
>> Please guide me how to solve this. i will be very grateful to you.
>>
>> Best Regards
>> Arqum Hashmi
>>
>>
>>
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>
>
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