[Wien] Optics/x joint working only with prec 1 and NOT with prec 2.

[Peter Blaha]

The optics package does not work with HDLOs. You must use:

init -prec 2 -nohdlo


Am 03.05.2024 um 14:15 schrieb Pranjal Nandi:
>
> Dear Community,
>
> Hello.
>
> W2K version 23.2. Runing in parallel mode with 10 locahosts.
>
> When I run the optics (and x joint) after running the scf with prec 1, 
> everything works fine and I get a proper eloss file.
>
> When I do the same thing with prec 2, in the eloss file everything is 
> zero. The attachment bato.eloss contains the data with prec 2.
>
> I have tried to increase the following in the prec 2 to see if it 
> gives any proper output (after I got no results with the default 
> parameters). But nothing happens.
>
> .in1c - K-VECTORS FROM UNIT:4   -9.0 20    85   emin / de (emax=Ef+de) 
> / nband
>
> .inop - -5.0 20.0 9999 Emin, Emax for matrix elements, NBvalMAX
>
> .injoint - 0.0000    0.0225  20.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
>
> It would be helpful if you could please suggest how can I obtain eloss 
> data with the prec 2 (3, haven’t tried yet).
>
> Regards,
>
> Pranjal
>
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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