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Re: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Siddheshwar.

Please, check nonvdw, ixzmat, irzmat and in general, read very carefully $zmat section of the manual. If you have any question after, we can help.

PS. By the way, the input file is also important to see.

Pavel.



On Fri Jul 5 '13 10:19am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>The sample under consideration is a Bilayer Graphene. I am getting the following error message. Please help.

> ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!
>        912 PRIMITIVE INTERNAL COORDINATES ARE BEING USED.
>        372 LINEARLY INDEPENDENT COMBINATIONS OF THESE ARE FOUND.
>        378 COORDINATES ARE NEEDED TO HAVE A TOTAL OF 3N-6 OR 5.

> IF THE NUMBER OF LINEARLY INDEPENDENT COOORDS IS TOO SMALL,
> ADD SOME COORDINATES BY -NONVDW- TO CONNECT MONOMER PIECES
> (ESPECIALLY IF YOU ARE SHORT BY A MULTIPLE OF 6), OR ELSE
> USE -IXZMAT- TO ADD EXTRA PRIMITIVE COORDINATES.

> IF THE NUMBER OF LINEARLY INDEPENDENT COOORDS IS TOO BIG,
> TRY USING -IRZMAT- TO REMOVE SOME PRIMITIVE COORDINATES.

>      THE FOLLOWING IS DEBUGGING INFORMATION.
> TO BE KEPT, A DLC EIGENVALUE MUST EXCEED  1.0000E-05
> THE FIVE LARGEST EIGENVALUES DISCARDED=
>   6.2707E-15  7.1173E-15  7.7720E-15  8.2766E-15  1.1734E-14
> THE FIVE SMALLEST EIGENVALUES KEPT    =
>   1.4306E-02  1.4343E-02  1.9159E-02  1.9213E-02  2.1531E-02

> ADDRESS 0x0048AC4D HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =      0.92 ,  TOTAL =        1.0 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.99 ,  TOTAL =        1.0 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =     92.67%,  TOTAL =      97.39%

>    13771035 WORDS OF    DYNAMIC MEMORY USED
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 12:36:34  5-JUL-2013    
>
>
>Regards,


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