[Wien] HELO/HDLO crashing after including multiple LOs. Please help.

[Peter Blaha]

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
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