Unanswered Questions
30 questions with no answers
5
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Rich editing of ASE images
I want to produce some images related to graphene-like materials.
I was able to draw them using ASE visualize module after constructing the atomistic model. However ...
- 24.2k
5
votes
0
answers
174
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Problem with using VASP with ase on a GPU
I am a newbie using VASP, currently I am trying to calculate the formation energy per atom and pre bandgap using DFT with VASP on a GPU machine.
I wrote the following script for calculating the ...
- 241
5
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39
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How can calculate length or coordinate of any molecule in different quantum state [like (rotational quantum state)j=2] with any software or code?
How can one determine the bond length of a diatomic or tri-atomic molecule(rot. state J=3 and vib. state v=2) from its ground state bond length (x angstrom) using computational tools or programming ...
- 617
5
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231
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Help regarding Geometry Optimization of a bimetallic surface
I am trying to perform a geometry optimization (GEO_OPT) of a FCC 111 Pt$_{0.5}$Au$_{0.5}$ bimetallic surface (10x10x3) generated from ASE, with a lattice parameter of 3.9 $\overset{\circ}{\mathrm{A}}$...
- 1,970
4
votes
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27
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Creating a surface with ASE (Atomic simulation Environment)
I want to create the (4×2) Rutile TiO2(110) surface and the surface slab consisting of five TiO2 trilayers (or 15 atomic layers)
I did that, but I don't if it is correct or not!
...
- 24.2k
4
votes
0
answers
68
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Calculating lattice constant using QE with ASE
I'm trying to follow simple example of determining the lattice constant (https://wiki.fysik.dtu.dk/ase/tutorials/eos/eos.html), but using QE instead of EMT. Here is ASE code I use:
...
- 121
4
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91
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Phonon dispersion calculation of graphene with ASE
I'm trying to use the package ase.phonons to calculate the dispersion relation bands and the DOS, I followed the example of the documentation for Al and went well for the diamond case. For some reason,...
- 1,658
4
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180
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How to Change the Color Palette of Atoms in ASE GUI
I know that there is a configuration file called gui.py that would be initialized if it is placed in a directory like ...
- 3,770
4
votes
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answers
166
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ASE/XTB: zero temperature and stress in MD simulation
I want to see how the volume and pressure of my cell is changing during a MD relaxation in ASE. I used the atom.get_volume() and ...
- 699
4
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414
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How to check the units from ASE get_forces() function?
Here is a little python code that loops through a molecular dynamics trajectory (performed with the ASE package) and outputs the forces on the atoms at each frame:
...
- 3,155
3
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answers
6
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How can I use vasp for calculating different cell volumes by adjusting cell parameters
I am new to VASP. For my system, I am using single-layered perovskite LSCF (La-Sr-Co-FeO3), (La-Sr-Ni-FeO3) LSNF, and I want to change my system's cell volumes w.r.t cell parameters. Is it possible I ...
- 31
3
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37
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Partial Hessian vibrational analysis (PHVA) of adsorption in MOFs
I have been probing acid sites in metal-organic frameworks (MOFs) by performing the partial Hessian vibrational analysis (PHVA) which provides information about characteristic vibrational modes that ...
3
votes
0
answers
51
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How can I restart a job in VASP software?
I'm running an AIMD (Ab initio molecular dynamics) calculation in the NVE ensemble with a specific initial kinetic energy (without using temperature control). My job stopped before the simulation time ...
- 617
3
votes
0
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128
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Is there any tool/website available by which I can generate VASP input files?
I am familiar with QE input files, but totally new in VASP. I know by using the quantum espresso input generator(https://www.materialscloud.org/work/tools/qeinputgenerator), we can use CIF file
to get ...
- 935
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31
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How to model NiTe2 (011) plane using ASE
I have modeled the (011) plane of NiTe2 using ASE by cutting through bulk ,by the code given below
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- 794