Messages

1

Scripts, Tutorials and Applications / How to find the parameters from MEAM potential file and put on the python script

« on: May 31, 2020, 21:20 »

Hi ,
    I have attached the MEAM potential file that I have developed for Germanium and the python script to read this potential in quantumatk. I am having trouble in picking the actual parameter from MEAM file and to put on the script. Please help me on it !!!

2

Scripts, Tutorials and Applications / Error in reading the DOSCAR file from VASP in quantumatk

« on: April 13, 2020, 19:26 »

I am getting following error while reading the  DOSCAR filefrom vasp in quantumatk. How to solve this ?


Traceback (most recent call last):
File "zipdir\NL\GUI\MainWindow\LabFloor\LabFloorModel.py", line 333, in load

File "C:\Users\quantum\bamboo-agent-home\xml-data\build-dir\QL-Q1903-W64\python\src\AddOns\VASPPlugins\VASPLabFloorPlugin.py", line 353, in load

File "C:\Users\quantum\bamboo-agent-home\xml-data\build-dir\QL-Q1903-W64\python\src\AddOns\VASPPlugins\Analysis.py", line 476, in createVASPDensityOfStates

File "C:\Users\quantum\bamboo-agent-home\xml-data\build-dir\QL-Q1903-W64\python\src\AddOns\VASPPlugins\IO.py", line 1403, in readDOSCAR

NL.ComputerScienceUtilities.Exceptions.NLValueError: incorrect number of fields in site-projected DOSCAR from file C:\Users\Owner\Desktop\GeSn\vasp_SiGe_2\DOSCAR