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.
40
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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 ...
- 31
6
votes
1
answer
70
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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 ...
- 691
4
votes
0
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36
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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.
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3
votes
1
answer
203
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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 $E_g$, $E_F$, $P$, $V_{cell}$, $E_{vb,max}$, $E_{vb,min}$, $\...
- 691
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0
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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,
<...
7
votes
2
answers
242
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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:
...
4
votes
2
answers
119
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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 ...
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2
votes
1
answer
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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 ...
- 313
2
votes
1
answer
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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 ...
1
vote
0
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130
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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 ...
- 161
3
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0
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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
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3
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2
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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?
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2
votes
0
answers
95
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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 ...
- 367
3
votes
1
answer
426
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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 ...
- 367
3
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0
answers
72
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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 ...
- 367
4
votes
0
answers
82
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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:
...
- 2,209
6
votes
4
answers
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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 '...
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7
votes
1
answer
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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 ...
5
votes
1
answer
65
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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?
3
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0
answers
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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 &...
8
votes
1
answer
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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 ...
- 2,621
3
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answers
893
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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 ...
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8
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1
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498
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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 ...
- 1,673
9
votes
1
answer
404
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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 ...
- 663
8
votes
1
answer
420
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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?...
- 663
11
votes
1
answer
567
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 ...
- 2,197
8
votes
1
answer
506
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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 ...
- 589
6
votes
0
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270
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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 ...
- 1,673
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4
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897
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10
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510
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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 ...
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2
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2k
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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 ...
- 7,161
9
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1
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342
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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
...
- 235
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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 ...
- 1,615
11
votes
2
answers
451
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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 ...
- 8,015
12
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1
answer
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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 ...
- 1,615
10
votes
1
answer
113
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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 ...
- 693
16
votes
2
answers
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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 ...
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179
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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 ...
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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 ...
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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 ...
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