Error in spin-orbit CI: TRYING TO READ BEYOND RECORD BOUNDARY

[iri...@verizon.net]

Dear Molpro experts,

I am having occasional failures at the beginning of spin-orbit CI.  I have tried changing the record number, and running serially, but it makes not difference. It does not occur for every situation, and we have not been able to diagnose it.  

Here is a small input file that illustrates the problem. This fails with Molpro 2023.2 and 2022.2, but succeeds with 2021.2. 

***,Co atom, SO-CI
memory,1000,M;

gprint,orbitals,civector

geometry={Co}

basis=cc-pwCVTZ-DK

set,dkho=101

{multi
    ! quartet 4F (fragment)
    wf,nelec=27,sym=1,spin=3; state,1
    wf,nelec=27,sym=4,spin=3; state,2
 }

{ci; wf,sym=1,spin=3;state,1;save,6201.2}
{ci; wf,sym=4,spin=3;state,2;save,6401.2}

{ci;hlsmat,ls,6201.2,6401.2;print,vls=0,hls=0}

Thanks for any help!

-Karl

[Klaus Doll]

Dear Karl,

as a workaround, you may insert
lsint
, like in the attached input/output.

Best wishes,
Klaus

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[Irikura, Karl K. Dr. (Fed)]

Dear Klaus,

 

Thank you!  That is working. 

 

Best regards,

Karl

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[iri...@verizon.net]

Hello again,

I am having this problem again despite the workaround. In this case, both nuclei carry pseudopotentials. 

   ******************************
   *** Spin-orbit calculation ***
   ******************************


   Spin-orbit matrix elements
   ==========================

 READM: TRYING TO READ BEYOND RECORD BOUNDARY:
 RECORD     7101.2  EXTENSION= 1  OFFSET=      91156.  ADDRESS= 41580166.  LEN=      365802  LENREST=        1226

 GLOBAL ERROR fehler on processor   0

My input and output files are attached. 

Thanks for any tips!

Best regards,

Karl

[Alexander MITRUSHCHENKOV]

Hello,

When using  PP SO on all atoms, you should specify ECP as the type in HLSMAT. No lsint « workaround » is necessary, spin-orbit integrals are not evaluated anyway.

-Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/6c527ca6-85c0-450c-b3fc-7b13d69e6ccbn%40googlegroups.com.
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[iri...@verizon.net]

Thank you for pointing out that silly mistake.  Sorry for creating unnecessary noise!

-Karl