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Re: COORD=CART

sanya
sanya@photonics.ru


Dear Pierre,

When you use symmetry label in $DATA, the program always adds atoms, regardless of COORD type (actually, I saw the same problem with ZMT). To avoid this, either use C1 symmetry or give only symmetry-unique atoms (in your case, only H-C-C-H). In addition, COORD=UNIQUE should be preferred over COORD=CART, because with UNIQUE coordinates the program will not reorient your molecule (in some cases it may cause severe problems).

On Mon Oct 22 '12 1:00am, Pierre TOMASINI wrote
-----------------------------------------------
>Hello all,
>   I have a faulty input file and I have a very hard time in debugging it.
>  
>   Here is the problem description: with COORD=CART, the program is still adding atoms.

>   My understanding of the manual is that it should not do that with the Keyword CART.
>   And I did not find anything to switch off the feature.

>   I can turn around the roadblock by using a C1 symmetry label for the a D3d configuration.
>   I ran an optimize calculation with the C1 label (D3D conf) then took the coordinates for another attempt with a D3d calculation and it did not pass.

>   I am wondering if the program has ZERO tolerance for a symmetry label - (x,y,z) matrix mismatch from digit errors.

>   Is that the root cause of the issue ?

>   Thanks,

>Pierre

>Input file code :

> $SYSTEM MWORDS=128 TIMLIM=300 $END
> $CONTRL SCFTYP=RHF  RUNTYP=optimize EXETYP=CHECK COORD=CART NPRINT=-5 $END
> $BASIS nGAUSS=6 GBASIS=N311 nDFUNC=1 DIFFsp=1 DIFFs=1 nPFUNC=1 $END
> $STATPT NSTEP=50 $END
> $GUESS GUESS=huckel $END
> $DATA
>CH3SiH3
>Cnv 3

> C           6.0  -0.5031152971   0.0000000000   0.0020696702
> H           1.0  -0.7638352139   0.8899084586  -0.5708073275
> H           1.0  -1.0524101673   0.0001217987   0.9435442235
> H           1.0  -0.7638329672  -0.8900512088  -0.5705858936
> C           6.0   1.0368683994   0.0000014497   0.0090858042
> H           1.0   1.4048763713  -0.0001317402  -1.0169110276
> H           1.0   1.3978616840  -0.8899150250   0.5246766393
> H           1.0   1.3978603799   0.8900505465   0.5244468237
> $END

>Reply in .out file
>...

> ERROR!
> YOUR CART/ZMT/ZMTMPC INPUT GENERATED   26 ATOMS,
> BUT ONLY    8 ATOMS WERE PRESENT IN YOUR $DATA.
> THIS MEANS THERE IS A MISTAKE IN YOUR COORDINATES,
> OR YOUR CHOICE OF GROUP.   ADIOS, MY FRIEND!!
>
>
>For Info

>                         Running on host DELL-OX790

>          ******************************************************
>          *      Firefly version 8.0.0, build number 7398      *
>          *   Compiled on    Sunday,    30-09-2012, 12:42:08   *
>
>
> Core i7    / Win32  Firefly version running under Windows NT
> Running on Intel CPU:  Brand ID  0, Family  6, Model  42, Stepping  7
> CPU Brand String    :  Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz        
> CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T
> Data cache size     :  L1 32 KB, L2  256 KB, L3  8192 KB
> max    # of   cores/package :   8
> max    # of threads/package :  16
> max     cache sharing level :  16
> actual # of   cores/package :   4
> actual # of threads/package :   8
> actual # of threads/core    :   2
> Operating System successfully passed SSE support test.
> Operating System supports AVX/FMA.
>
>
> PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS

> EXECUTION OF FIREFLY BEGUN 14:07:37 21-OCT-2012


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