[Wien] Fw: plz help required

[arqum hashmi]

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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