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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9
votes
1answer
144 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
57 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
292 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
189 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
49 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 ...
9
votes
0answers
83 views

How to do a Delta SCF calculation using ABINIT?

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
194 views

“The executable package.exe aborted with system error code 1073740940” in ABAQUS with the following VUMAT for crystal plasticity

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
110 views

Sample LAMMPS file for graphene growth on a metal surface

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 ...