How to calculate the 111 uniaxial strain effect on Si using VASP?

04 May 2016 1,399 1 View

How to do LDA+U calculation fof Ge and Sn in VASP?

I wonder how is the input parameter in INCAR file in order to do LDA+U calculation that results appropriate band structure for Ge and Sn

09 October 2015 7,745 0 View

Why can the energy gap at gamma point of Germanium be reduced faster than its L point gap under tensile strain?

Based on some papers, Germanium can be converted to direct gap by applying tensile, it is because Gamma conduction energy can be lowered faster than its L conduction energy. Why gamma energy can...

08 September 2015 3,642 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 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

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

What will happen when we assume an upper bound of OFV lower than the global minimum OFV ?

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

PV system design. 3d modelling and Analysis?

I have been looking for a good cost-effective tool for 3D modelling a glass-glass solar module system. I was initially considering Skelion as a tool but it does not look very promising, a bit...

13 February 2021 8,126 1 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

Matrix based scientific data analysis: extrapolating to matrices of sets?

Data sets, when structured, can be put in vector form (v(1)...v(n)), adding time dependency it's v(i, t) for i=1...n and t=1...T. Then we have a matrix of terms v(i, j)... Matrices are important,...

30 January 2021 9,295 6 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 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