Messages

1

General Questions and Answers / Re: Problem with calculating the Elastic Constants

« on: February 26, 2016, 10:18 »

thanks for the answer!

I have tried modified my calculation, according to your instructions, based on the information from

http://quantumwise.com/publications/tutorials/item/848-adding-combining-and-modifying-classical-potentials

but i have problem with partial charges for atoms (in my compound i have Ni, C, N, O and H).

I tried also to calculate using ATK-DFT but I gave up after 24 hours, because this method consumed too much CPU and memory.

2

General Questions and Answers / Problem with calculating the Elastic Constants

« on: February 25, 2016, 13:43 »

Hi guys!

I am a beginner and just start working with this program and i've no experiance in python. I'm very interested in calculation an ElasticConstain from my cif file. I have follow the instructions from tutorial but in output file i recive an error.

Traceback (most recent call last):
  File "s27z.py", line 375, in <module>
    bulk_configuration.update()
  File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1072, in update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 216, in _update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 715, in _configure_tremolo_model
tremolox.RuntimeError: Error in C:\cygwin\home\quantum\quantumnotes\qw-control\quantumsource\external-libs\src\tremolox\src\reaxff.c line 5549: ReaxFF data file D:\Program Files (x86)\lib\site-packages\tremolox\potentials\ReaxFF\ffield.reax.Ni_C_H does not support all needed bond pair parameters (number of needed atom type pairs 14 not equal to number of read ReaxFF type pairs 15). Please check the bonded section. If you know what you are doing, you may also set: strict_bondpairs='off'
:\Program Files (x86)\lib\site-packages\tremolox\potentials\ReaxFF\ffield.reax.Ni_C_H does not support all needed bond pair parameters (number of needed atom type pairs 14 not equal to number of read ReaxFF type pairs 15). Please check the bonded section. If you know what you are doing, you may also set: strict_bondpairs='off'

I tried to type 'strict_bondpairs='off' ' in the input, but that didn't help.

Could you provide me some tips for solving this problem?