Questions tagged [vasp]

For questions about use of the Vienna Ab initio Simulation Package (VASP).

22 questions with no upvoted or accepted answers
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11
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Inconsistent data of chemical potential from different papers

I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. The U ...
10
votes
0answers
76 views

Single electron transfer periodic DFT in VASP

I have the following question: I am currently studying the electrocatalytic $\ce{CO2}$ reduction reaction (CO2RR) on $\ce{Cu}$ materials using periodic DFT calculations and I am using the ...
10
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0answers
221 views

Constraining coordination or bond lengths for certain atoms in VASP

I have a structure composed of many MX4 tetrahedral units. When doing MD on this structure I find that just one M atom moves into a trigonal planar coordination (MX3). I was wondering how to set ...
9
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0answers
127 views

How to do a Sampling on the boundary of Brillouin zone in VASP

I use VASP to do my DFT calculation. I have to do a self consistent calculation to generate my CHGCAR. I want to ask is there anyway to write the KPOINTS file to generate K-meshing grid which can ...
8
votes
0answers
40 views

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

In this paper, they have rotated the unit cell using a rotation matrix, so the axes are aligned with the atomic bonds. I would like to know how they calculated that rotation matrix, and which software ...
7
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0answers
47 views

How to efficiently adjust the AMIX_MAG and BMIX_MAG parameter in VASP calculations?

I'm trying to calculate the magnetic anisotropy energy of Cr2O3 by comparing the total energy difference of the system in different spin configurations (in-plane and out-of-plane). However, when ...
7
votes
0answers
57 views

Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW?

We are all aware of the fact that negative charge densities in the atomic cores are an artefact of Density Functional theory Calculations using Projector Augmented Wave (PAW) method. But what is the ...
7
votes
0answers
133 views

The gap was open when I was doing an HSE + SOC DFT calculation

I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their ...
7
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0answers
178 views

How to build amorphous Al2O3 using the AIMD method implemented in VASP?

I want to build amorphous Al$_2$O$_3$ with the AIMD (ab-initio molecular dynamics) method implemented in VASP. I know that two procedures should be taken into account, namely 1st: melt 2nd: quench ...
6
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0answers
81 views

How to optimize the geometry of beta PHB in VASP?

I would like to calculate the elastic constants of beta PHB. From this paper. I know that it has P3221 space group. The beta PHB has upward and downward chains, which exist at one lattice site with 50%...
6
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0answers
56 views

Should I add vdW interaction to estimate chemical potential of metallic elements?

I am considering layered oxides $\ce{LiCoO2}$. Previous papers suggested that vdW interaction should be added to get lattice parameters closer to experimental data. I would like to dope other elements ...
6
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0answers
133 views

In VASP, which option is better for monolayer relaxation: ISIF=3 or ISIF=4?

Since I have started working on monolayers I was using the ISIF=3 tag for relaxation, this was after recompiling VASP with the modified "...
5
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0answers
24 views

VASP Memory Estimate

Is there any way to get a memory estimate for VASP calculations either directly or indirectly (based on some example calculation)? For example, I would like to be able to predict based on my settings ...
5
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0answers
33 views

What is the minimum supercell size for phonon spectrum calculation for this monolayer system?

Following the previous threads on this topic, I would like to know the minimum supercell size suitable for Phonon spectrum calculation using Phonopy (DFPT) for CrI$_3$ monolayer system given by this ...
5
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0answers
40 views

How can I find primitive axis for any bulk or 2D (monolayer) material

I am doing DFPT calculations using VASP+Phonopy. To plot phonon band structure, I need a band.conf file in which we need to ...
5
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0answers
69 views

HSE06+SOC calculation in VASP: How to remove false k-points?

I followed the steps mentioned in the answer of question: How to carry out HSE06+SOC band structure calculation using VASP but I found a zigzag band structure. Any idea how to remove false k-points in ...
4
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0answers
28 views

What are the challenges in using DFT to study the Hydrogen Evolution Reaction of (111), (110), (100) and (011) planes of Cobalt (III) Phosphide (CoP)

What are the challenges in using DFT (implemented in the VASP code) to study the hydrogen evolution reaction (HER) of the (111), (110), (100) and (011) surface planes of Cobalt (III) Phosphide CoP
4
votes
0answers
55 views

Guidelines for determining k-mesh

If I need to draw the band structure of a semiconductor, like when I do CFD simulations, I am guessing I will need a lot of k-points to form a fine mesh in the k-space, but in reality, it seems the ...
4
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0answers
42 views

MedeA VASP: Determination of carrier concentration

My question is, how do I calculate the carrier concentration from a DFT study? I am using MedeA VASP for the DFT simulation.
4
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0answers
44 views

How to correct units in the band.yaml file of QE, to band.yaml of VASP

I see from the phonopy web page 1 that the physical unit systems used for the calculators are different for different codes 1. On the same page, it is mentioned that "For these sets of physical ...
3
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0answers
17 views

physical interpretation of ENCUT and Kpoints

What are the Physical interpretation of ENCUT and Kpoints in ab initio calculation? As we are doing optimization of ENCUT and kpoints, why do we need to do it? Also, what is the mathematical relation ...
3
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0answers
46 views

Job stops in between without showing any error

I am trying to calculate the dos of one bulk system. My dos calculation job stops in between without showing any error. Here I am attaching the link of my input dos calculation files. CONTCAR file is ...