Messages

1

General Questions and Answers / VASP PDOS from PROCAR

« on: February 1, 2026, 21:28 »

Dear all, I apologize if this has been asked. I am trying to visualize VASP calculate TDOS and PDOS, DOSCAR give me only TDOS, ir I click on PROCAR it returns be an error message below. I presume I need PROCAR of decomposed PDOS and indeed that file is large, soit  it contains info obtained with VASP LORBIT=11, I was wondering how can I display those

Traceback (most recent call last):
  File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 856, in _onDoubleClicked
  File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 959, in open
  File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 959, in <listcomp>
  File "C:\Program Files\QuantumATK\QuantumATK-X-2025.06\atkpython\Lib\site-packages\AddOns\FatBandstructurePlugins\FatBandstructureAnalysisPlugin.py", line 54, in createWidget
    is_compatible = plotter.setDataItem(item)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Program Files\QuantumATK\QuantumATK-X-2025.06\atkpython\Lib\site-packages\AddOns\FatBandstructurePlugins\FatBandstructurePlotter.py", line 187, in setDataItem
    if not fat_bandstructure._usesRoute():
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'NoneType' object has no attribute '_usesRoute'

2

General Questions and Answers / equilibrate water molecules in a box

« on: May 13, 2020, 04:30 »

Dear all, what would be a quick way using Windows version of QuantumATK Q-2019.12-SP1 to construct a box, fill it it water molecules and run some MD simulation to obtain a low energy structure for DFT optimization? The building of bulk water by hand is tedious and naturally it's not correct bonding anyways

thank you

Jonas

3

General Questions and Answers / templates in structure viewer

« on: May 13, 2020, 04:27 »

I was wondering if there is an option to save the layout in the viewer so the next time crystal/surface slab is open it would display the same color scheme/ball stick/etc. I could not find one and it would be very handy so there Is no need every time set the settings by hand

thank you

Jonas