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Re^3: COORD=CART

Alex Granovsky
gran@classic.chem.msu.su


Hi,

the file did not pass as you forgot to add:

 $CONTRL coord=cart $END                            

to your input.

Regards,
Alex Granovsky


On Wed Oct 24 '12 7:38am, Pierre TOMASINI wrote
-----------------------------------------------
>Hi,
>  Thanks for your input.
>  The data file did not pass. A few atoms were added.

>In summary
>   I want to use CART with a Point Group not C1 => the coordinates must be exact down to 1E-10.

>   I can use CART with a Point Group not C1 with less precise coordinates but some atoms must be taken out, (in this case 4 H)

>   I can turn around the problem w/ a C1 point group. Is the benefit of computational benefit of symmetry lost then ?

>   I imagine that with a Z matrix, the exact point group can be used w/o coordinate trouble. Correct ?

>   Pierre
>
>
>On Tue Oct 23 '12 4:53pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>the tolerance is non-zero but is very tight (ca. 10-10 or tighter).

>>The $data group that works is:

>>

 $DATA
 CH3SiH3
 Cnv 3
 
CARBON   6.0      0.000000000         0.000000000        -0.769651121
HYDROGEN 1.0     -0.511257329        -0.885523669        -1.129346315
HYDROGEN 1.0      1.022514658         0.000000000        -1.129346315
HYDROGEN 1.0     -0.511257329         0.885523669        -1.129346315
CARBON   6.0      0.000000000         0.000000000         0.768983490
HYDROGEN 1.0     -1.027205806         0.000000000         1.131996106
HYDROGEN 1.0      0.513602903         0.889586323         1.131996106
HYDROGEN 1.0      0.513602903        -0.889586323         1.131996106
 $END

>>
>>
>>Regards,
>>Alex Granovsky
>>
>>
>>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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