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Questions related from Priyanka Ghosh
I ran XAS job and got xas-RESTART.wfn, xas-RESTART.wfn.bak-1, xas-RESTART.wfn.bak-2, xas-RESTART.wfn.bak-3 file.
29 October 2024 6,615 0 View
I got this error: triclinic box = (0 0 0) to (54.6674 47.3433 38.5577) with tilt (27.3337 0 0) ERROR: Triclinic box skew is too large (../domain.cpp:189) Last command: read_data...
29 October 2024 8,349 0 View
I used 'METHOD TP_HH' in XAS section but I am getting error saying 'Use the LSD option for XAS with transition potential'. But my system is spin paired so I can't use LSD option in DFT Section....
25 September 2024 9,206 1 View
Other than conventional radial and angular symmetry functions, I want to generate generate polynomial symmetry function. How to do that? Is there any code available?
16 September 2024 3,793 2 View
There is set_custom_radial_params function in sfparamgen.py file in tools/python/symfunc_paramgen/src/sfparamgen.py. But there is no such function included to generate angular or any other kind of...
11 September 2024 5,225 1 View
In Cuprous Oxide Cu2O(111) lattice when oxygen atoms from upper three surfaces are removed there two types of sites are generated- vacancy and interstitial site. How can I identify which one is...
15 April 2024 7,087 1 View
I ran the command gmx mdrun -v -deffnm npt_500 -rdd 1 in equilibration step. Then this error came called: Fatal error: There is no domain decomposition for 24 ranks that is compatible with...
05 August 2022 9,456 2 View
I wanted to perform simulation of methanol by including oplsaa forcefield and methanol.itp file. But when I run gmx solvate there is an error called " methanol.gro file not found in current...
22 July 2022 6,151 0 View