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Re: here are the input and output files

Alex Granovsky
gran@classic.chem.msu.su


Dear Bernhard,

As I guessed, the transformation of displacement from internal
coordinates to cartesians did not completely converged:

          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   0.00001721
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   4 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   5 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   6 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   7 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   8 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION   9 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  10 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  11 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  12 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  13 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  14 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  15 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  16 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  17 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  18 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  19 IS   0.00000001
          THE ROOT MEAN SQUARE ERROR IN ITERATION  20 IS   0.00000001
          WARNING! THE CONVERSION FROM INTERNALS TO CARTESIANS
          DID NOT CONVERGE IN   20 ITERATIONS.
          MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS   0.00000004
          INTERNAL COORDINATES SELF-INCONSISTENCY     IS   0.00000045

In fact, transformation almost converged but default convergence
criterion was not satisfied, most likely due to numerical noise.
I'd recommend you to loosen this criterion a bit. Add the following
line to your input:

 $zmat cnvtol=1.0D-7 $end

Note, the default value of cnvtol is 1.0D-8

See Firefly's manual for more information on $zmat input group
and on  cnvtol keyword in particular.

All the best,
Alex







On Thu Mar 30 '17 9:36pm, Bernhard Dick wrote
---------------------------------------------
>dear Alex,
>sorry for the delay, I needed to reconstruct the problem since the files were already overwritten. Here is the example, including the BASIS.LIB file.

>with best regards,
>Bernhard
>
>
>
>
>On Tue Mar 28 '17 4:45pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Bernhard,

>>the error message you encountered means that transformation of displacement
>>from internal coordinates to cartesians failed. This is rather unusual situation,
>>especially for a bond length type variable.

>>This problem could be caused by the ill-defined Z-matrix.
>>Could you please send me your complete input file for some experiments?

>>All the best,
>>Alex
>>
>>
>>
>>
>>On Mon Mar 27 '17 11:18am, Bernhard Dick wrote
>>----------------------------------------------
>>>I want to make an unrelaxed scan with coordinates defined in a Z-matrix. I get the error message:

>>> Fatal error in SRFONE, error code =        -1

>>>The relevant groups in the input are:

>>> $STATPT  NSTEP=50 IFREEZ(1)=13 $END
>>> $SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 VECT1(13)=1 NSURF=3 $END

>>>i.e., coordinate #13 in the Z-matrix is scanned. In this particular case the coordinate is a bond length, i.e., the same scan can also be perfromed with:

>>> $STATPT  NSTEP=50 $END
>>> $SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 IVEC1(1)=1,7 IGRP1(1)=7,8 NSURF=3 $END

>>>Could it be that SURFACE in ZMT coordinates only works with bond angles and dihedrals?

>>>best regards,
>>>Bernhard
>>>


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