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jaychiujaychiu 

Problem of DMol3 scanning potential energy surface

Hello Dear MS users,
I try to calculate the energy of ethane C-C single bond breaking. I use DMol3 with functional GGA/PBE and basis set DND. The following is error in my output file.
 
  ####ERROR####
 There should be  1 Constraints but none found on OPT file!
 Peak memory usage: 218952 kB on current thread
 ... Calling mpi_abort ...
Errors from parallel task 3:

  ####ERROR####
 There should be  1 Constraints but none found on OPT file!
 Peak memory usage: 225020 kB on current thread
 ... Calling mpi_abort ...
Errors from parallel task 4:

  ####ERROR####
 There should be  1 Constraints but none found on OPT file!
 Peak memory usage: 212880 kB on current thread

How can I solve this problem? 

Thank you very
Felix HankeFelix Hanke
Hi, 
your question is difficult to answer from the information you provided - there are many different ways to do this calculation and quite a few of them involve constraints. 
I gather that somehow you managed to assign constraints in the input deck, but then DMol3 struggled to read them when required. 
Can you please post a full set of input/output files where this problem occurs?
Thanks, 
Felix
jaychiujaychiu
Thanks for your response.
The following is the input setting. And the file is output file.

# Task parameters
Calculate                     scan_pes
Opt_energy_convergence        1.0000e-006
Opt_gradient_convergence      8.5200e-004 A
Opt_displacement_convergence  9.5100e-004 A
Opt_iterations                500
Opt_max_displacement          0.0100 A
Initial_hessian               improved
Symmetry                      off
Max_memory                    2048
File_usage                    smart
Scan_option                   optimization
Scan_dim_1
Distance 1 2 0 0 1.528 2.528 21

# Electronic parameters
Spin_polarization             restricted
Charge                        0
Basis                         dnd
Pseudopotential               none
Functional                    pbe
Aux_density                   octupole
Integration_grid              medium
Occupation                    fermi
Cutoff_Global                 3.3000 angstrom
Scf_density_convergence       1.0000e-005
Scf_charge_mixing             2.0000e-001
Scf_iterations                50
Scf_diis                      6 pulay

# Print options
Print                         eigval_last_it

# Calculated properties

 
Felix HankeFelix Hanke
Hi, 
thanks, that certainly helped to figure out what's going on. To run this particular calculation anyway, please add the line 
opt_coordinate_system cartesian
to your .input file and it will work fine. 
All the best, 
Felix
jaychiujaychiu
Hi,
I add the line to my input file, but it still can't run.
The following is the error in my output file.
 INPUT_DMOL error: unrecognized keyword(s): opt_coordinate_system          cartesian

Thanks,
Jay
Felix HankeFelix Hanke
Hi, 
this seems strange, the keyword is spelled correctly - but please refer to the keyword documentation if you are unsure. 
The only thing I can think of is that you may inadvertently have put the line into a keyword block where it was expecting a follow-up keyword blank line (for example for your PES scan block). Ideally, this keyword needs to be part of the other opt_ ... keywords, then it should work fine. 
If that is not the case, please post the entire input file and I will have a look. 
Best, 
Felix
jaychiujaychiu
I have tried many location. The error still exists. 
The file is my input file.

Thanks,
Jay
Felix HankeFelix Hanke
Hi, 
I fully admit that the error messages you get are not overly helpful, and I am not sure what one could do about that. However, if you remove the ` character from the very first line of your input file it should start to work again. 
Best, 
Felix