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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