TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: beschmid on January 31, 2012, 08:08:31 PM

Title: problem with dscf in cosmo (version 6.3)
Post by: beschmid on January 31, 2012, 08:08:31 PM

Dear all,

I'm trying to do a geometry optimization in cosmo on dft level without ri, but the calculation always crashes in dscf step.
The cause seems to be the dscf program, because with ridft (on another calculation - I didn't switch on ri when I tried to use jobex without -ri) the malfunction doesn't occur.
The output (token from job.last) alway ends with the cosmo-results list.   
 
==============================================================================
                                  COSMO RESULTS
 ==============================================================================
  PARAMETER:
    nppa:      1082
    nspa:        92
    nsph:        32
    nps:       2410
    npspher:    890
    disex:   10.0000   
    disex2:  4206.66   
    rsolv [A]: 1.3000
    routf:     0.8500
    phsran:    0.0   
    ampran:   0.10E-04
    cavity:  closed
    epsilon: infinity
    refind:     1.300
    fepsi:      1.0000000
  CAVITY VOLUME/AREA [a.u.]:
    surface: V1.0, A matrix: V1.0
    area:  1958.17
    volume:  5044.27
  SCREENING CHARGE:
    cosmo      :  -1.052798
    correction :   0.052570
    total      :  -1.000228
  ENERGIES [a.u.]:
    Total energy            =    -2468.7533479366
    Total energy + OC corr. =    -2468.7494544279
    Dielectric energy       =       -0.0825801950
    Diel. energy + OC corr. =       -0.0786866863
  ELEMENT RADIUS [A]: ATOM LIST
    n  1.83: 1
    c  2.00: 2-6,8,10-12,14,30-41,43-54
    o  1.72: 7,9,78,79
    h  1.30: 13,15-17,19-29,55-76,80-83
    p  2.11: 18,42
    rh 2.22: 77
 ==============================================================================
dscf step ended abnormally
next step = dscf

Some general  Fakts about the Calculation:

molecule has charge +1
basic set: def2-TZVP
closed shell
one atom with ecp

I used the default parameters for the cavity and the only things I changed in the control file was denconv 7 and a startvalue for damping of 1.
Does anyone else have the problem or a good idea.

Thanks

Bernhard
 

Title: Re: problem with dscf in cosmo (version 6.3)
Post by: uwe on January 31, 2012, 09:12:44 PM

Hello,

was that a parallel run? There was a bug in 6.3 which has been fixed in 6.3.1, see :

http://www.turbo-forum.com/index.php?topic=583.0 (http://www.turbo-forum.com/index.php?topic=583.0)

The results are correct, but the dscf_mpi binary produces an I/O error at the end, so that the parallel job does not finish as expected.

Regards,

Uwe

Title: Re: problem with dscf in cosmo (version 6.3)
Post by: beschmid on February 01, 2012, 09:42:30 AM

Yes it was a parallel run!
I'll see if I can get 6.3.1 to try.
Thanks a lot!

Bernhard

Title: Re: problem with dscf in cosmo (version 6.3)
Post by: beschmid on February 01, 2012, 04:05:25 PM

Dear uwe,

I tried 6.3.1 with the same result as in 6.3.

Any further idea?

Regards,

Bernhard