[Wien] Unable to obtain plasma frequency despite GAP =0.

[Pranjal Nandi]

Dear Community,

My apologies,

I should have added the part that I am getting plasma frequency only in the spin down.

In Spin up there is 0 plasma frequency. Till date, all the spin polarized calculations have given me plasma frequency in both the spins.

Hence I wonder, if this can be possible.

With warm regards,
Pranjal

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Pranjal Nandi
Sent: Tuesday, May 7, 2024 6:29 PM
To: 曹迎迎 via Wien <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] Unable to obtain plasma frequency despite GAP =0.

Dear Community,

Version 23.2

I am doing calculations with init_lapw prec 1 – sp and kgen 1000. In the SCF file I clearly see GAP = 0 (I have shared a part of scf below).

Hence, I expect to get a plasma frequency if I change the switch to 6 and run x joint.

However, I am not getting any plasma frequency.  It would be helpful if you could please help.

I have increased the following.

In1c - K-VECTORS FROM UNIT:4   -9.0       15   161   emin / de (emax=Ef+de) / nband
Inop - -5.0 20.0 9999 Emin, Emax for matrix elements, NBvalMAX

Part of scf output.
:GAP (this spin):  0.200925 Ry =     2.734 eV (accurate value if proper k-mesh)
:GAP (global)   :    0.0    Ry =     0.0   eV (metal)
:GAP (this spin):    0.0    Ry =     0.0   eV (metal)


Looking forward to your kind suggestions.

With warm regards,
Pranjal



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Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver.

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.
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