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Re^2: ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

my guess is that two layers are disjoint and are not connected by
the primitive coordinates generated by the DLC procedure. You need
to connect two sheets using nonvdw array as suggested by Pavel.
I'd suggest to add several "bonds" between sheets. Most likely this
will solve the problem.

Kind regards,
Alex Granovsky



On Sat Jul 6 '13 6:49pm, Solntsev Pasha wrote
---------------------------------------------
>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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