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.
31
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Free energy calculations for lammps
Is there any tutorial or reference available to perform free enegy calculations (umbrella sampling; thermodynamic integration; free energy perturbation; widom's particle insertion method) etc. With ...
- 33.6k
3
votes
0
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66
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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
- 33.6k
3
votes
2
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356
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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?
- 2,131
2
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0
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54
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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 ...
- 175
3
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1
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226
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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 ...
- 15.2k
3
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0
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59
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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 ...
- 175
8
votes
1
answer
875
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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 ...
- 776
12
votes
1
answer
3k
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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 ...
- 18k
4
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64
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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:
...
- 33.6k
7
votes
1
answer
179
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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 ...
- 33.6k
8
votes
2
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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 ...
- 15.2k
6
votes
4
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2k
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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 '...
- 141
16
votes
2
answers
2k
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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 ...
- 343
5
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1
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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?
- 336
3
votes
0
answers
481
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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 &...
- 15.2k
3
votes
0
answers
648
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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 ...
- 33.6k
10
votes
0
answers
384
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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 ...
- 33.6k
6
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0
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225
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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 ...
- 33.6k
7
votes
1
answer
370
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 ...
- 10.8k
8
votes
1
answer
374
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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 ...
- 141
8
votes
1
answer
333
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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?...
- 643
11
votes
1
answer
431
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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 ...
- 2,025
8
votes
1
answer
355
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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 ...
- 546
5
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4
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795
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9
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1
answer
294
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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
...
- 33.6k
10
votes
1
answer
92
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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 ...
- 15.2k
10
votes
2
answers
427
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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 ...
- 18k
7
votes
1
answer
949
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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 ...
- 14.9k
9
votes
0
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161
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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 ...
- 33.6k
9
votes
0
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436
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"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 ...
- 33.6k
13
votes
0
answers
434
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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 ...
- 33.6k