How to include VDW-DF calculation in VASP?

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Monte Carlo simulation?

Hi, i am conducting a Monte Carlo simulation for my new distribution but the MSE values are increasing while the sample size increase, does any experience this issue before and what should i do...

22 February 2021 3,680 4 View

Is There are any idea to achieve H NMR signals for swollen compound ??

the samples are not completely soluble - just swelled the solvents that's mean the sample may be partially soluble any suggestion, please

16 February 2021 8,801 3 View

Does diseases like fungal,bacterial etc of rice plant is different from nutrient deficiency diseases?how deep learning is used except classification?

can any one suggest me other than classification, how deep learning technique can be used in plant disease detection in rice plant? could a research work continued from fungal,bacterial...

07 February 2021 470 2 View

Are there any papers that deal with the effects of climate change on the pollination in Tropical orchids?

There are a few papers dealing with the effects of climate change on the pollination of European orchids, but I wonder if similar studies have been carried out in the Tropics.

04 February 2021 1,818 4 View

How to report path analysis / SEM with Yuan-Bentler correction from R output?

Dear all, I am currently writing my master thesis where I am analysizing my data using path analysis and SEM in R (lavaan package). Now that I like to write up my results, I am struggling with...

04 February 2021 8,993 2 View

Without using a course aggregate why the topic is named as Textile Reinforced Concrete? & why not it is named as Textile Reinforced Mortar Cement?

Dear Researchers, In Textile Reinforced Concrete is a novel construction material consisting of a cementitious binder and a textile reinforcement. Without using a course aggregate why the topic...

24 January 2021 2,654 9 View

What is the use of vaccination without follow-up tests for assessing the corresponding antibodies ?

Shouldn't every individual who takes COVID-19 vaccination undergo periodic review to the study the state of corresponding antibodies? Individuals who do not produce any symptoms of COVID-19 after...

23 January 2021 6,170 2 View

Is there a way to get rid of TEA in a TLC plate in order to do proper staining?

Dear colleagues: I have been trying to establish a few HP-TLC methods in the lab. In general, for quantification purposes, I prefer CuSO4+acid charring, to primuline staining. Lately I have been...

20 January 2021 9,019 1 View

What is corrct way to define ports when simulating FSS and surface waves in CST?

I need to simulate a mushroom FSS and I'm struggling with the ports. What's the correct way to define them? Should I construct a proper SMA connectors, or is it enough to put a waveguide ports...

19 January 2021 6,590 4 View

In a xrd pattern how to check if any of the peak is due to presence of super lattice(SL)? Any conditions to check & confirm SL peaks?

I have a xrd pattern, in that i suspect that one of the peak may be due to SL, i want to understand how to confirm it or reject it

07 January 2021 5,534 3 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