Topics

1

General Questions and Answers / How do I save the GUI inteface in the QATK Script Generator

« on: November 15, 2020, 15:56 »

Hi,

Anyone know how to save the GUI interface  in the QATK Script Generator so that I can easily change the parameters in the GUI mode for similar simulation with slightly different parameters?
Please see the attachment

2

General Questions and Answers / Problem in the result for calculation of ZnO vacancy formation energy.

« on: November 4, 2020, 02:33 »

Dear all,

I have problem in the result for calculation of the foramtion energy on the ZnO with single Oxygen atom vacancy.
According to the formula

E_f[V₀] = E_tot[V₀] − Etot[ZnO_perfect] −(−1)μ_O

= -331083.4260 – (-331535.5802)- (-330178.9456/2）= -164637.3186

Those values seemed like to big. Anyone can please tell me what is the problem?
Please see attachment for all my py and log files.

TQ

See image01 and Image02

3

General Questions and Answers / Error when starting the QATK scriptor from builder

« on: October 29, 2020, 11:21 »

Dear

I have encountered the below error message when I wanted to start a scriptor.
I imported a *.mol file from ChemSpider (http://www.chemspider.com/) website.
The structure was displayed properly in the builder.
After that I tried to proceed to scriptor. (See attachment)
It showed me this error message.


Traceback (most recent call last):
  File "zipdir\NL\GUI\Menus\SendToMenu.py", line 233, in showWindow
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1088, in scripter
  File "zipdir\NL\GUI\Tools\ScriptGenerator\ScriptGenerator.py", line 383, in __init__
  File "zipdir\NL\GUI\Tools\ScriptGenerator\ScriptGenerator.py", line 94, in __init__
  File "zipdir\NL\GUI\Tools\ScriptGenerator\Templates\TemplateManager.py", line 84, in __init__
  File "zipdir\NL\GUI\Tools\ScriptGenerator\Templates\TemplateManager.py", line 223, in loadTemplates
  File "zipdir\NL\GUI\Tools\ScriptGenerator\Templates\TemplateManager.py", line 254, in loadTemplatesFromCache
  File "zipdir\NL\IO\NLSaveUtilities.py", line 249, in nlinspect
  File "zipdir\NL\IO\HDF5.py", line 976, in inspectHDF5
  File "zipdir\NL\IO\HDF5.py", line 235, in contents
  File "zipdir\NL\IO\HDF5.py", line 235, in <listcomp>
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build\lib\site-packages\h5py-2.7.1-py3.6-win-amd64.egg\h5py\_hl\group.py", line 167, in __getitem__
  File "h5py\_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py\_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py\h5o.pyx", line 190, in h5py.h5o.open
ValueError: No name (no name)


I had done this a few times without any problem previously.
Also I was sure this is not due to the file problem. because I tried to run the previously successfully runned file, it also had the same error message.

Hope someone can help me to solve this problem

TQVM