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6 votes
Accepted

Advice on converging a restricted open-shell DFT (rob3lyp/LANL2DZ) single point Gaussian09 calculation for a triplet spin-state molecule?

Before introducing solutions to solve this problem, let us analyze unnecessary keywords: pop=full IOp(3/33=1) use=L506 does not affect the SCF convergence at all, ...
jxzou's user avatar
  • 806
5 votes

How to add atom attribute molecule for each layer in LAMMPS?

I accepted Andrey Poletayev's answer and upvoted it because it gives me the right direction, although it needs to be corrected (see my comment). However, I couldn't do it with the python package ASE, ...
Vladislav Gladkikh's user avatar
4 votes
Accepted

How to add atom attribute molecule for each layer in LAMMPS?

The 'molecule' identifier will need be a separate column field for each atom. In your case, each layer will count for one molecule. So layer 1 will have a 1 in that column and so on. From the ...
Andrey Poletayev's user avatar
4 votes

How to create an input file for band calculation

A general idea is: Determine the crystal symmetry of your system. Select the path between high symmetry points to calculate the bands (follow one of these links: 1, 2, 3 or read this paper). Use a ...
Camps's user avatar
  • 23.6k
3 votes
Accepted

How to write the REBO force field

If I remember correctly, the CHO extension of the REBO force field (which was further updated in a later publication) also introduces some changes in formalism, which in turn are not implemented in ...
Kristof Bal's user avatar
  • 1,371
3 votes

How to create an input file for band calculation

Using Quantum ESPRESSO, you can follow one of several routes to calculate the band structure of your material. The number of input files depends on the specific path that you follow. All routes have ...
Abdul Muhaymin -Free Palestine's user avatar
3 votes

Quantum ESPRESSO: how to calculate mobility?

A simple equation for the electron mobility is $\mu=e\tau/m^*$. Here, $e$ is the electron charge, and the effective mass $m^*$ can be obtained by fitting a parabola to a band minimum/maximum as ...
leopold.talirz's user avatar
2 votes

Has anyone used Critic2 with Quantum ESPRESSO? Need help to determine non-nuclear charge determination

From the Quick Start Guide at Critic2 site: Critic2 reads the user commands from a single input file (the .cri file). A simple input is: ...
Camps's user avatar
  • 23.6k
2 votes
Accepted

Options for automated Q-Chem input file generation

Thanks for everyone's help! I ended up just writing my own script to iterate through each .xyz and write a Q-Chem .inp. The main issue with just reading in directly from the file name was that I am ...
frobenius's user avatar
  • 133
2 votes

Options for automated Q-Chem input file generation

You don't need to write a script to generate a bunch of Q-chem input files. Alternatively, Q-chem has an option READ to read external .xyz file in the ...
High Performance Rangsiman's user avatar
2 votes

How to call VASP input files from parent directory

For VASP it is best to just copy over the duplicate files. You can use a tool like ASE which allows you to move just a single script (that will end up generating these duplicate files) or you can ...
Tristan Maxson's user avatar

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