Unanswered Questions
152 questions with no upvoted or accepted answers
9
votes
0
answers
248
views
Different Results obtained while doing multiple runs from same inputs in VASP
I have been trying to optimize the parallelization parameters in VASP. By varying the parameters(such as KPAR and NCORE) I am trying to reduce the Elapsed time that is printed at the end of each line. ...
- 1,701
7
votes
0
answers
157
views
Correct method for structure optimization using DFT tools
Lets's say I want to start off DFT calculations for a material whose experimental cell constants are known. So I have two ways to get the correct structure to later on calculate, say, band structure ...
- 939
7
votes
0
answers
174
views
Is there a way to set the spin multiplicity in a VASP calculation?
I will greatly appreciate if someone can point to whether I can specify the spin multiplicity of a vasp calculation?
I am trying to get the potential energy mapping of a system with neutral slab and a ...
- 551
6
votes
0
answers
116
views
Spin-orbit coupling(SOC) in geometry optimisation
When I tried including SOC during the optimization of InBi lattice constants, the lattice constant increased from 4.6 Å (without SOC) to more than 6 Å (with SOC), which seems like an 'incorrect' ...
- 65
6
votes
0
answers
91
views
How can we calculate transverse and longitudinal optical phonon frequencies
Could you please help me to calculate the "transverse and longitudinal optical phonon frequencies" from phonopy+vasp output files?
These parameters will help me to calculate the high-...
- 61
6
votes
0
answers
178
views
DFT+U for RPA Ground State
For RPA calculations in VASP, a four step process can be utilized where the first step is to compute the occupied orbitals at either the GGA or hybrid GGA level.
I am curious with materials that are ...
- 11.6k
5
votes
0
answers
107
views
Help required in reducing VASP memory usage
Good day, I trust you are well and I thank you for taking your time reading through my problem.
I am currently trying to calculate a single point energy calculation with the HSE06 functional for a ...
5
votes
0
answers
67
views
How to choose vacuum value for monolayer and heterostructure?
I have read several articles but I am confused how to choose vacuum in case of 2D materials. Should we add vacuum of 20A in one side of monolayer or 10, 10A on both side of monolayer?
Kindly suggest ...
5
votes
0
answers
41
views
About alignment of 2D monolayer band structures
I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer using VASP and calculated the band gap values (GGA) corresponding to different ...
- 415
5
votes
0
answers
174
views
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
votes
0
answers
39
views
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
votes
0
answers
77
views
Can the electron charge density of two material systems be similar?
Broadly given two electron charge density (ECD) fields, is it possible to distinguish between the elements present in both the systems?
Since the ECD does not explicitly present any information on the ...
- 3,770
5
votes
0
answers
63
views
How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?
In this review, the authors present several schemes to calculate various quantities like single-ion anisotropy, DMI, and anisotropic exchange J using DFT. For instance, the DMI term in the y-direction ...
- 2,431
5
votes
0
answers
52
views
Error correction software for VASP calculations
I am looking for error correction packages for VASP calculations that can be integrated into a high-throughput worfklow. Ideally the software would both find and propose fixes for errors at runtime, ...
- 169
5
votes
0
answers
232
views
HSE06 band structure calculation in VASP stuck
I am performing the HSE06 band structure calculation after starting from pbe scf WAVECAR. The input file looks like this
...
