Alex Granovsky
gran@classic.chem.msu.su
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
>>> 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