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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6 votes
4 answers
959 views

Convert .xyz format to Gaussian Input file (.gjf)

I have a .xyz file, and I would like to change the format to .gjf (Gaussian Input File) by converting the name of format. Do you know how to prevent my situation? (Originally I talked about 'gif' and '...
7 votes
0 answers
109 views

What is the best cell shape to calculate the energy of a free atom with a periodic DFT code (VASP)?

I want to study the adsorption energies of many different atoms to some surfaces. For that, I need to calculate the energies of free atoms (adsorbates) in a vacuum. I understand that I am supposed to ...
5 votes
1 answer
40 views

Which software can I use to model a nanotube with a triangular lattice shape and extract from it the lammps input file?

I am looking for a software to build my own chice of lattice nanotube and get the lammps input file for it. Do you have any suggestions?
3 votes
0 answers
258 views

STEOM-DLPNO-CCSD [closed]

I have to calculate the S1 - T1 energy gap using coupled cluster (STEOM-DLPNO-CCSD) in ORCA. The output file contains only singlet energies. IROOT=... (no notation singlet or triplet). I tried adding &...
7 votes
0 answers
143 views

How to select the projections and inner/outer window for Wannier90 calculations?

I am new to Wannier90 calculations. I am trying to obtain the Wannier functions and Wannier interpolated band structure. But I am having a problem in setting the parameters like ...
  • 2,451
3 votes
0 answers
303 views

What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid? [closed]

I understand that it's possible to calculate the Gibbs free energy of a system ab initio, see for example: How can we calculate the Gibbs free energy from first principles? I'm wondering how I can do ...
  • 3,639
7 votes
1 answer
210 views

Need INCAR equivalent Quantum Espresso input file

I am dealing with a magnetic system. With Quantum Espresso I am getting the result as a half-metal but while using VASP we are getting it as a semiconductor. I would be glad if someone can provide me ...
  • 1,653
8 votes
1 answer
329 views

Study of supercell after creating vacuum

For studying a bulk supercell, after creating some vacuum in it, I'm confused about how to relax it. With VASP, I can do relaxation using NSW = 0 and ...
8 votes
1 answer
164 views

what do I need to change about typical VASP input file to calculate the energy of a single atom?

I'm a little confused how to make a VASP input file to calculate the energy for the isolated atom: Do I need to change the lattice parameter of my unit cell or can keep the value for the whole system?...
11 votes
1 answer
254 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 ...
  • 1,895
8 votes
1 answer
187 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 ...
  • 589
6 votes
0 answers
157 views

How to define ferrimagnetism in Quantum ESPRESSO [closed]

I would like to pick this problem from my previous post See link. I am clear about how to define antiferromagnetism in QE. Here I am with another issue. I am ...
  • 1,653
5 votes
4 answers
601 views

How to edit the first line of XYZ file?

...
  • 743
10 votes
0 answers
197 views

Setup for 4-point flexible water model [closed]

I tried to search online if there are examples or suggestions on how to set up a 4-point flexible water model, such as TIP4P/2005f, qTIP4P/f, TIP4P/$\epsilon$ FLEX, etc., but there's no clear example ...
  • 2,052
8 votes
2 answers
610 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 ...
  • 5,956
9 votes
1 answer
230 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
1 answer
507 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 ...
  • 1,535
10 votes
2 answers
383 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 ...
  • 7,814
9 votes
1 answer
2k 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 ...
  • 1,535
10 votes
1 answer
81 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 ...
16 votes
2 answers
1k 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 ...
  • 229
9 votes
0 answers
130 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 ...
  • 675
9 votes
0 answers
372 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 ...
  • 91
13 votes
0 answers
332 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 ...