[SOLVED] "finite field with non tot.sym. operator"

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pierrebeaujean
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[SOLVED] "finite field with non tot.sym. operator"

Post by pierrebeaujean » 16 Jun 2016, 17:17

Hello,

I'm trying to perform finite field calculations, but I'm getting a strange error. It's water with DFT (BLYP) and d-aug-cc-pVTZ, but no matter the method (I try with Hartree-Fock) or the basis set, the error is the same.

Here is the .dal file :

Code: Select all

**DALTON INPUT
.RUN PROPERTIES
**INTEGRALS
.DIPLEN
**WAVE FUNCTIONS
.DFT
BLYP
*HAMILTONIAN
.FIELD
0.003
YDIPLEN
**PROPERTIES
.ALPHA
**END OF DALTON INPUT
and the .mol file:

Code: Select all

BASIS
d-aug-cc-pVTZ
Water

Atomtypes=2  Angstrom
Charge=8.0 Atoms=1
O        0.000000000      0.000000000     -0.115095289
Charge=1.0 Atoms=2
H        0.000000000      0.767462907      0.460381156
H        0.000000000     -0.767462907      0.460381156
When I run that, I get

Code: Select all

 FATAL ERROR in SIRH1: YDIPLEN  is not totally symmetric,
 and finite field is only allowed with totally symmetric operators.
 Absolute sum of lower triangle of property matrix:    9.729229500976955D+02
 Absolute sum of the totally symmetric elements   :    0.000000000000000D+00

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
     Date and time (Linux)  : Thu Jun 16 16:42:57 2016
     Host name              : chim13-cptrx04.chimie.fundp.ac.be       

 Reason: ERROR: finite field with non tot.sym. operator

  Total CPU  time used in DALTON:   1.15 seconds
  Total wall time used in DALTON:   1.15 seconds
It works with ZDIPLEN, tought, and not with XDIPLEN (same error).

Does anyone have an idea of what it means and why can't I apply field in other direction than the Z one ?

Thanks in advance,

Pierre Beaujean
Last edited by pierrebeaujean on 16 Jun 2016, 19:03, edited 1 time in total.

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magnus
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Re: "finite field with non tot.sym. operator"

Post by magnus » 16 Jun 2016, 17:43

This does not seem to be a bug report, so I moved the topic to the appropriate section.

taylor
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Re: "finite field with non tot.sym. operator"

Post by taylor » 16 Jun 2016, 17:51

THIS IS NOT A BUG!

I not only have an idea: I have the answer, although we would all appreciate it if you would post your output file, which contains the input files anyway, instead of abstracting what you think is important, as has been posted many times before.

You are allowing the program to automagically determine the molecular symmetry, which I have some views about and which you can view as the very top posting on "Running Dalton", but that's up to you. Your problem is you are imposing an external perturbation that breaks the symmetry that the program discovers (because the mol file determines the symmetry and the program knows at that stage nothing about the dal file). The geometry is C2v, and your perturbed system is at most Cs. The program discovers this inconsistency and quits.

Several suggestions. First and I believe most important: deal with the symmetry yourself, explicitly. Second, turn symmetry off with "Nosymmetry" in the mol file. Before you take the latter step, please read what is on the web and in the manual about the power that using symmetry can bring.

Finally, what is it you want to calculate that needs a finite field? You are calculating the polarizability with a field applied: isn't this the beta (and gamma) hyperpolarizability? In which case why not use the response code to calculate them directly?

Best regards
Pete

pierrebeaujean
Posts: 10
Joined: 03 Feb 2016, 18:19
First name(s): Pierre
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Affiliation: University of Namur
Country: Belgium

Re: "finite field with non tot.sym. operator"

Post by pierrebeaujean » 16 Jun 2016, 18:59

Thanks, this is a symmetry related problem (the manual is not very explicit on the subject, and the error quite cryptic, thanks for this quick answer). I will try to set up as much symmetry as I can (probably Cs, thought).

I move on directly to the final suggestion:
Finally, what is it you want to calculate that needs a finite field? You are calculating the polarizability with a field applied: isn't this the beta (and gamma) hyperpolarizability? In which case why not use the response code to calculate them directly?
It is the (first) hyperpolarizability that I want, but this is not available for all functionals, especially for the one I'm targeting, "B3LYPg" (Yeah, I know, "g", but I have to). So, I'm currently trying with BLYP, for which I know that I can get the answer "directly" for comparison (to setup a few lines of code), then with B3LYPg to get an approximation of it.

Thanks for all !

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