I want to learn band offset and band alignment using VASP. I am reading quite a few papers but could not understand how to actually perform the computations. Please help me in this regard.
Hiiiii everyone! I have an enquiry on statistical analysis. I was looking for many forum and it's still cannot solve my problem. I want to compare means of two groups of data but only with two...
03 March 2021 8,796 3 View
I would like to create a small guide containing the meanings of the names .. Thanks to everyone who cooperates with me in achieving it.
03 March 2021 5,266 4 View
Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !
02 March 2021 5,785 3 View
How to do Piezoelectric coupling in ANSYS-APDL or COMSOL between tapered substrate and rectangular piezoelectric patch? Piezoelectric coupling between the rectangular substrate and rectangular...
02 March 2021 9,833 3 View
I am going to have 3 different probes in my qPCR work that I am going to do. But I realized that the machine we have in the lab is a Rotor-Gene Q 2plex HRM Platform, saying it has green, yellow,...
01 March 2021 8,544 1 View
Is the electropolymerisation of polyaniline coating over stainless steel (SS) via Cyclic voltammetry technique is really adherant? Else how to improve the adhesion of the coating, whether any...
01 March 2021 8,220 2 View
I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....
01 March 2021 3,325 2 View
Does anyone have the experience of using Taq Man probes in the QIAGEN Rotar- Gene qPCR machine?
01 March 2021 5,311 1 View
When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?
28 February 2021 3,864 3 View
Hello, I have simulated a single battery cell using Thevenin equivalent circuit. For a battery pack, I have a large number of cells connected in series and parallel connections. Is there any way...
28 February 2021 2,116 1 View
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
if we assume 20 is the upper bound of an objective function (OF) based on permutation a square matrix (nxn) , The minimum value of the OF=22, then we run a random operator to compute the OF by...
14 February 2021 6,056 5 View
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
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
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
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
Hello, I've build a Conv1D model to classify items into 6 categories (from 0 to 5). (simplified example) I use therefore a CrossEntropy loss function that penalizes the errors with high...
19 January 2021 3,199 1 View
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
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
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