[Wien] Verifying if the ghostbands still exists or not (no error received).

Wed Mar 13 21:59:00 CET 2024

Dear Peter,

Thank you for the reply and spotting a blunder I was making. It was an error in QTL which got rectified (as I did not receive any new error or warning).

Further I have two confusions

1) If I want to get the eloss data for a higher energy range (currently it finishes around 70-80 ev), which parameter should I change...

Is it the last line of the .in1 file  (1.5 in the line as shown below)
K-VECTORS FROM UNIT:4  -13.0       1.5   413   emin / de (emax=Ef+de) / nband

Or

Is it the. Inop file (increase the Emax for matrix as shown below)
-5.0   3.0   9999 Emin, Emax for matrix elements, NBvalMAX

Or

Is the EMAX value of 10 (as shown below)
0.0000    0.00100   10.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd

I am lost between these 3 parameters (EMAX is used in all of them). Would be helpful if you please guide.

2) Apart from the ELOSS, I am also calculating the ELNES for Fe. As Fe as two major peaks (M and L), however despite I am changing the edge onset energy in innes file (once for 54 ev and once for 708), I see the same result for both. (additionally I don’t see any M edge option in the INNES file, I selected L23 for 708 but for 54 eV, I don’t know what should I choose, I left it as use n&l n=1 l=0)

Thank you, once again.
With warm regards,
Pranjal

-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Wednesday, March 13, 2024 5:24 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Verifying if the ghostbands still exists or not (no error received).

Did you get ghostband (QTL-B) errors or warnings ?

Usually, if there are no errors nor warnings, it should be fine.

HOWEVER:  I saw in you case.in1 file:

WFFIL  EF=.43350132150076419604   (WFFIL, WFPRI, ENFIL, SUPWF)
   8.00     3   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

Why the hell did you set MaX L to 3 ????

This is complete nonsense. Never touch the original value.

Am 13.03.2024 um 14:49 schrieb Pranjal Nandi:
> Dear Community,
>
> Hello.
>
> I was getting ghostbands error (version 21.1), so I changed the energy
> levels as per the various past online threads and guidelines.
>
> After changing the energy levels, I DID NOT receive any errors and the
> calculations ran fine. However in the scf1, I see that in many cases
> E(TOP) = -200. In my calculations of other samples, when I changed the
> energy levels after getting ghostbands error, the E(TOP) value also changed.
>
> Hence, I am worried if the results in this case are reliable or not?
> How can I be sure that there are no ghostbands now (does no error = no
> ghostbands?)
>
> Requesting your kind guidance on the same.
>
> Regards,
>
> Pranjal
>
>
>
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Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener.

This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.