Skip to main content

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.

Filter by
Sorted by
Tagged with
16 votes
2 answers
2k 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 ...
Haris's user avatar
  • 229
13 votes
0 answers
455 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 ...
Abdullah Arafat's user avatar
12 votes
1 answer
4k views

How to run single point energy calculation on Mg2Si 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 ...
Shalini's user avatar
  • 1,615
11 votes
2 answers
450 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 ...
Cody Aldaz's user avatar
  • 8,017
11 votes
1 answer
542 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 ...
Binh Thien's user avatar
  • 2,197
10 votes
1 answer
110 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 ...
Jason M Gray's user avatar
10 votes
0 answers
487 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 ...
mykd's user avatar
  • 2,352
9 votes
1 answer
399 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 ...
poonam sharma's user avatar
9 votes
1 answer
338 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 ...
Mriganka Parasar's user avatar
9 votes
0 answers
175 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 ...
Bo Peng's user avatar
  • 675
9 votes
0 answers
473 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 ...
Ddsdde's user avatar
  • 91
8 votes
2 answers
1k 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 ...
S R Maiti's user avatar
  • 7,141
8 votes
1 answer
406 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?...
poonam sharma's user avatar
8 votes
1 answer
2k 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 ...
UJM's user avatar
  • 2,621
8 votes
1 answer
483 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 ...
Till's user avatar
  • 589
8 votes
1 answer
482 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 ...
astha's user avatar
  • 1,673
7 votes
2 answers
223 views

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

I want to model several layers of hBN in LAMMPS. First, for two layers, I created a lammps data file from vasp POSCAR using atomsk. It is like this: ...
Vladislav Gladkikh's user avatar
7 votes
1 answer
1k 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 ...
Shalini's user avatar
  • 1,615
7 votes
1 answer
218 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 ...
Vladislav Gladkikh's user avatar
6 votes
4 answers
3k 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 '...
Seung Hwan Kim's user avatar
6 votes
1 answer
53 views

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

I have installed Critic2. Need to know how to determine interstitial site locations of a structure and their charges in those sites (in non nuclear maxima sites). I have calculated 3D charge densities ...
Sak's user avatar
  • 991
6 votes
0 answers
265 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 ...
astha's user avatar
  • 1,673
5 votes
4 answers
884 views

How to edit the first line of XYZ file?

...
Saha_1994's user avatar
  • 969
5 votes
1 answer
64 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?
Delaram Nematollahi's user avatar
4 votes
2 answers
115 views

Options for automated Q-Chem input file generation

I have a big number of .xyz files which I plan to run using Q-Chem, and I was wondering if there were any options for automatically generating Q-Chem input files from these .xyz files. I know that ...
frobenius's user avatar
  • 133
4 votes
0 answers
34 views

How to calculate the volume energy loss function (VELF) using Quantum ESPRESSO?

How to calculate the volume energy loss function (VELF)? Could you please share with a simple example (with related input files, output files and/or plot)? Any relevant links would also be welcome.
Sak's user avatar
  • 991
4 votes
0 answers
78 views

How to implement Ueff​=U−J in a Quantum ESPRESSO input file? [closed]

I want to implement Ueff​=U−J in a Quantum ESPRESSO input file, but I don't know how to do that. I found the following on the internet: ...
Camilla's user avatar
  • 2,209
3 votes
2 answers
1k views

How to create an input file for band calculation

I need to calculate the bands of the structure I'm working on, can anyone tell me how I create the input file to calculate the bands?
Caroline Santos 's user avatar
3 votes
1 answer
371 views

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

I am running a single point calculation on a fragment of a molecule using restricted open-shell theory. The fragment is in the triplet spin-state and of pentagonal planar structure (D5h). I ran the ...
Kevin Freddo's user avatar
3 votes
1 answer
107 views

Quantum ESPRESSO: how to calculate mobility?

How to calculate the mobility? Could you please share with a simple example (or simpler equation) to do this? Or in other words, if we have $E_g$, $E_F$, $P$, $V_{cell}$, $E_{vb,max}$, $E_{vb,min}$, $\...
Sak's user avatar
  • 991
3 votes
0 answers
19 views

Wannier90 input file for QE output

I want to plot HSE band structure of g-C3N4 with Wannier90. I have done the SCF calculation with Quantum_Espresso, but I don't know how to set the win and ...
M Mm's user avatar
  • 31
3 votes
0 answers
115 views

I need molecular dynamics simulations input file for hexagonal heterostructures in quantum espresso [closed]

I m a material science student of PhD and search alot and make some input files for AIMD simulation but I didn't get the best output if anyone have the input file please provide me
Umair Khan 's user avatar
3 votes
0 answers
70 views

How to choose the orientation of basis functions in a Gaussian calculation?

I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
Kevin Freddo's user avatar
3 votes
0 answers
528 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 &...
Darya Tarakanovskaya's user avatar
3 votes
0 answers
843 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 ...
Paulie Bao's user avatar
  • 3,973
2 votes
1 answer
62 views

How to write the REBO force field

I want to use the REBO-CHO force field to study graphene oxide using lammps. But I don't know how to create the input file with the parameters by reading the article or if there is a tutorial or ...
Matías Eduardo González Ozuna's user avatar
2 votes
1 answer
63 views

How to call VASP input files from parent directory

Let's suppose I want to run the same calculation but for different configurations (= different POSCAR). For all calculations I have the same INCAR, POTCAR and KPOINTS. Those could be stored in a ...
Lukas's user avatar
  • 303
2 votes
0 answers
71 views

How to rotate a periodic structure in LAMMPS?

I want to rotate a periodic structure like this one by a 10 degrees around a z-axis (perpendicular to the plane) that goes through the center of the simulation box. After writing this in LAMMPS, <...
Vladislav Gladkikh's user avatar
2 votes
0 answers
87 views

Help setting the input geometry into standard orientation for a single point g09 calculation

I am trying to run a single point g09 calculation for a pentagonal planar molecule with D5h symmetry using the B3LYP/LANL2DZ level or theory. I would like the calculation to use symmetry, however the ...
Kevin Freddo's user avatar
1 vote
0 answers
121 views

Free energy calculations for lammps

Is there any tutorial or reference available to perform free energy calculations (umbrella sampling; thermodynamic integration; free energy perturbation; wisdom's particle insertion method) etc. with ...
Robin's user avatar
  • 61