Questions tagged [software-input-file-request]

Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.

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8
votes
0answers
62 views

Steps to obtain ionic diffusivity using AIMD

I read a paper and the authors wrote they use AIMD to estimate the ionic diffusivity of materials. I wonder steps to obtain the value at different temperatures. What are the input and output of ...
8
votes
1answer
56 views

How to use VEDA to analyze vibrational energy distribution?

In my bachelor thesis, I am trying to use the VEDA program to analyze the vibrational energy distribution to associate different vibrations to the calculated modes from gaussian. I am stuck now ...
5
votes
4answers
320 views
7
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0answers
75 views

Setup for 4-point flexible water model

I tried to search online if there are examples or suggestions on how to setup a 4-point flexible water model, such as TIP4P/2005f, qTIP4P/f, TIP4P/$\epsilon$ FLEX, etc. but there's no clear example on ...
7
votes
1answer
123 views

How do I build and run a simulation of water molecules in NAMD?

So, I have started to learn NAMD because I need that for a project I will be doing in the next couple of months. I have some prior experience of MD with gromacs. I thought that since NAMD has a GUI ...
9
votes
1answer
157 views

How do I create geometry files for carbon nanoribbons and molecular junctions for DFTB+?

I am currently learning DFTB+ using the tutorials on the official website : Carbon Nanoribbons : https://dftbplus-recipes.readthedocs.io/en/latest/defect/carbon2d-elec.html#zigzag-nanoribbon ...
7
votes
1answer
136 views

VASP input file for formation energy calculation

I want to calculate the formation energy of $\ce{Mg2Si}$ using VASP. What should be the initial steps to perform this run? What INCAR tags are required? Any help ...
10
votes
2answers
318 views

How to calculate DFT energy with density from another level of theory?

I need to calculate the DFT energy given the density of another level of theory, for example Hartree Fock. $E[\rho_{HF}]$ This is sometimes used to fix various electron delocalization errors in ...
8
votes
1answer
610 views

Single point energy calculation in VASP

I want to do single point energy calculations in VASP for $\ce{Mg2Si}$ so what should be initial steps to do? What are tags required in INCAR sufficient to do this ...
10
votes
1answer
54 views

Reading complex potential into CP2K

Is it possible to read a complex potential into CP2K? I have generated a potential using FDTD at a given frequency, which results in a complex result. The potential is to be read in to a real time ...
13
votes
2answers
548 views

How to start with the optical properties of 2D materials with the VASP code?

I hope you are doing well. I am new to VASP, and my project is "Optical properties of 2D materials on VASP" but I have no idea how to run a simple calculation with VASP. I will be very ...
9
votes
0answers
100 views

How to do a Delta SCF calculation using ABINIT? [closed]

I am trying to optimize the crystal structure based on Delta SCF. But I am not so familiar with ABINIT at all. As the ABINIT website do not provide further information. It would be super nice if ...
9
votes
0answers
245 views

"The executable package.exe aborted with system error code 1073740940" in ABAQUS with the following VUMAT for crystal plasticity [closed]

I am new to crystal plasticity simulations and have been studying the concepts from "Introduction to Crystal Plasticity" in Mechanics of Microstructured Materials book. Additionally, I have ...
12
votes
0answers
156 views

Sample LAMMPS file for graphene growth on a metal surface [closed]

I am working with graphene growth on metal substrates. But I need some sample files to know if I am doing it in the right way because running multiple simulations in LAMMPS takes a lot of time. Can ...