Priyanka Ghosh

8 Questions 4 Answers 0 Followers

Questions related from Priyanka Ghosh

How to restart a CP2K job with RESTART.wfn file?

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 6,628 0 View

How to solve T"riclinic box skew is too large" error in LAMMPS?

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 8,356 0 View

If we are using multiplicity 1 in our system then what method should we use in METHOD section of XAS in CP2K input script?

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 9,216 1 View

How to generate polynomial symmetry function for developing neural network potential?

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 3,809 2 View

How can you generate angular symmetry function in a defined range for neural network potential?

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 5,229 1 View

How can we differentiate between interstitial position and vacancy position in a crystal lattice?

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 7,103 1 View

How to remove an error in Methanol-water simulation in gmx mdrun step?

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 9,468 2 View

How can I create a .gro file for any molecule in GROMACS?

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 6,165 0 View