[Wien] HELO/HDLO crashing after including multiple LOs. Please help.
Pranjal Nandi
pnandi at ub.edu
Mon Jun 24 13:23:59 CEST 2024
Dear Peter,
Thanks a lot for your advice. We do have more Xe atoms, but we wanted to add them one by one (upto 7 atoms) to see the change in the ELNES structure.
I have some doubts regarding your comment :
> 1 1.00 0.0000 CONT 1 ---> this is much to low in energy
1. How do I understand (from which parameter), how much low is an acceptable parameter for each orbital? And how many LO's can I keep adding (any limits)
2. In a separate case but for the same Xe atoms, I wanted to ionise the particles, hence I removed one electron from NE in case.in2 but I ran into charge leakage NEC01. Does that mean that I should change RMT and as well as maybe set even lower -8 or -10 energy to separate the core and valence states followed by finishing the initialisation and remove 1 electron from NE? or this is not the right way to ionise/charge the system.
Kindly guide. That would be all.
Thank you so much.
With warm regards,
Pranjal
-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Monday, June 24, 2024 7:35 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] HELO/HDLO crashing after including multiple LOs. Please help.
You do wrong what can go wrong.
EELS of a single atom ??? Think about: what states does an atom have ?
Do you have a "DOS" ? How would a "DOS" look like ? Which transitions are allowed in EELS and how would a hypothetical EELS spectrum look like.
Your modifications of case.in1 have at least 2 errors:
> WFFIL EF=-.43330239753334999845 Old -.10000 -0.5999535963 (WFFIL, > WFPRI, ENFIL, SUPWF) >
> 6.50 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
----> you still have "6 other choices". You need to increase this when
you add lines below.
>
> 2 0.30 0.0000 CONT 1
>
> 2 -4.00 0.0001 STOP 1
>
> 0 0.30 0.0000 CONT 1
>
> 0 -1.15 0.0010 CONT 1
>
> 1 0.30 0.0000 CONT 1
>
> 1 0.30 0.0000 CONT 2
>
> 1 1.00 0.0000 CONT 1 ---> this is much to low in energy
>
> 1 2.00 0.0000 CONT 2 ---> you must not add a second HDLO
>
> K-VECTORS FROM UNIT:4 -9.0 1.5 20 emin / de (emax=Ef+de) /
> nband
>
Am 23.06.2024 um 20:56 schrieb Pranjal Nandi:
> Dear Community,
>
> Version 23.2
>
> My calculations run fine when I do init_lapw -prec 1 -hdlo and make no
> changes in the case.in1 file.
>
> I would like to add multiple LOs at much higher energies (HELOs) for a
> better description of unoccupied states, hence as per the guidebook pg
> 151 last paragraph, I add them in the case.in1 as shown at the end of
> the email.
>
> After this, I do run_lapw -ec 0.0001 -cc 0.001 -p
>
> But the code crashes and shows the following error.
>
> STOP LAPW0 END
>
> ----------------------------------------------------------------------
> ----
>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>
> with errorcode 0.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>
> You may or may not see output from other processes, depending on
>
> exactly when Open MPI kills them.
>
> My question is
>
> 1. Is there something else I need to adjust after I add them in the
> case.in1 file? (I have included the original and modified case.in1)
> ? Please note, the calculations runs fine in parallel mode if I
> don’t do any changes in case.in1 file.
>
> 2. I am unable to figure out how to proceed and have been stuck at the
> same place for a long time. Requesting your attention please.
>
> My original case.in1 file is
>
> WFFIL EF=-.43330239753334999845 Old -.10000 -0.5999535963 (WFFIL,
> WFPRI, ENFIL, SUPWF)
>
> 6.50 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
> 2 0.30 0.0000 CONT 1
>
> 2 -4.00 0.0001 STOP 1
>
> 0 0.30 0.0000 CONT 1
>
> 0 -1.15 0.0010 CONT 1
>
> 1 0.30 0.0000 CONT 1
>
> 1 0.30 0.0000 CONT 2
>
> K-VECTORS FROM UNIT:4 -9.0 1.5 20 emin / de (emax=Ef+de)
> / nband
>
> And the modified one is as below.
>
> WFFIL EF=-.43330239753334999845 Old -.10000 -0.5999535963 (WFFIL,
> WFPRI, ENFIL, SUPWF)
>
> 6.50 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
> 2 0.30 0.0000 CONT 1
>
> 2 -4.00 0.0001 STOP 1
>
> 0 0.30 0.0000 CONT 1
>
> 0 -1.15 0.0010 CONT 1
>
> 1 0.30 0.0000 CONT 1
>
> 1 0.30 0.0000 CONT 2
>
> 1 1.00 0.0000 CONT 1
>
> 1 2.00 0.0000 CONT 2
>
> K-VECTORS FROM UNIT:4 -9.0 1.5 20 emin / de (emax=Ef+de)
> / nband
>
> Requesting your help.
>
> With warm regards,
>
> Pranjal
>
>
>
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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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.
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