Seeking Advice: K-Points and Band Configuration for Phonon Calculations?

01 March 2024 0 4K Report

I'm currently working on phonon calculations using Phonopy and VASP DFPT approach with a 2x2x1 supercell. I'm seeking guidance on:

K-Points Selection: How should I determine the appropriate k-points for accurate results with Phonopy and VASP DFPT?

Band Configuration File: What's the process for creating or obtaining the band configuration file for Phonopy and VASP DFPT, and what should it include?

Any insights or resources related to Phonopy, VASP, and DFPT would be greatly appreciated.

Best regards,

Farah Shehzadi

Badges
Science topic

More Farah Shehzadi's questions See All

What is the state of the drug inside solid lipid nanoparticles (SLNs)?

I am a little confuse with the mechanism of solid lipid nanoparticles (SLNs). The main point of encapsulating drugs into SLNs is because some drugs have low solubility in water. Therefore, SLNs...

01 March 2021 3,703 3 View

How to optimize reaction conditions to achieve maximum lanthanide chelate attachment of the surface a polymer encapsulated nanoparticle?

Hi, The aim of this project is to attach a lanthanide chelate onto the surface of a polymeric nanoparticle that is encapsulated with polystyrene maleic anhydride (the anhydride hydrolysis in...

29 September 2020 7,386 2 View

List of ISI/Scopus indexed journal with no processing fee. In the area of medical education/public health/community medicine/health science.?

Hii expert, I am a first-year PG student enrolled in Public Health (Community Medicine). I am looking for a list of Scopus/ISI indexed journals with no processing fee. In the area of medical...

14 July 2020 4,496 2 View

How to fix exosomes prior to labeling and confocal?

Can anyone suggest a protocol (with reference) on how to prepare the exosomes for CONFOCAL STAINING? Details- exosmes will be isolated from culture media at 100,000g and will be resuspended in...

30 June 2020 6,327 2 View

How to combine received signals to a cross polarized antenna in a mobile?

Does anybody know if we have a cross polarized antenna in a smartphone how the receive signal in the two ports usually combines? is using a 90 degree hybrid coupler a normal way to combine the...

10 October 2019 9,848 1 View

How can I fix my western blot membrane ?

I'm a beginner at western blotting, and I have hight background, However I don't know whether it comes from the primary or the secondary antibody. and I thought I could start over and incubate...

03 October 2019 5,297 4 View

What is the right method to identify microbes from commercial effective microorganisms?

First, how to isolate DNA from effective microorganisms? is it the more to genomic DNA isolation or metagenomic DNA isolation protocol? Second, is the Bacterial 16s rRNA Amplicon Sequencing with...

23 September 2019 8,440 8 View

Do you know any paper that used cross correlation coefficient calculation to find similarity between two wide-band channels ?

Hi everyone, I calculated cross correlation coefficient to see how much two received signals to the ports of a cross polarized antenna are similar, I'm looking for a paper (publication) that used...

05 September 2019 1,091 3 View

Dear colleagues, are there any free online English editing services?

Are there any free online English editing services?

10 April 2019 1,424 3 View

How can I calculate the cortical thickness and different brain volumes of segmented MRI images ?

I have 3T, T1- weighted, MR images of marmoset brain. I have segmented these images into GM, WM and CSF (using SPM). My aim is to calculate the cortical thickness and the brain compartment's...

19 March 2019 916 4 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

25 January 2021 9,876 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Software for bond manipulation with POSCAR (VASP) files?

I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting...

19 January 2021 2,624 3 View

Exportation of Effective Potential using DFT on VASP?

Hello! I am a student and I am new to using VASP. My question is when performing DFT, is it possible to export the effective potential (Veff(r)) to be able to use this for calculations in MATLAB...

18 January 2021 9,442 1 View

How VASP perform selfconsistent noncollinear calculations?

Selfconsistent noncollinear magnetic calculations can be done in VASP. I am wondering how VASP update the spin directions at each local site. For molecular dynamics, VASP search the next...

16 January 2021 1,398 3 View

Recognition of Molecules from a file containing molecular dynamics trajectory?

Can anyone recommend a good code/software/implementation to identify the change of molecules (bond creation/break, number of molecules at a given timestep, etc.)? I am currently working with XYZ...

12 January 2021 1,655 4 View

DFT Optical calculation and plotting of Real and imaginary Permittivity.??

Dear DFT Community, i have calculated Frequency dependent optical permittivity of Au using (VASP) my INCAR tag includes LOPTICS=.TURE., my OUTCAR has expected frequency dependent IMAGINARY...

30 December 2020 9,543 9 View

VASP - Convergence Problem?

Dear All, I am new to DFT calculation, and I am using VASP. In a lot of my jobs, the forces are already smaller than the EDIFFG tag that I set in the INCAR, but, the jobs won't stop!!! The jobs...

26 December 2020 1,045 6 View