Dear users
I want to calculate deformation potential along high symmetry line e.g K-G.Please suggest proper way for calculations.
I wants to optimize MoS2 nanotubes, I am using ISIF =2 and changing POSCAR using Selective dynamic option ie (0.25 035 078 F F T). I am not relaxing the ions in x and y direction.Is it correct...
01 February 2017 2,113 0 View
Dear All I wants to calculate effective mass using emc (effective mass calculator)https://github.com/afonari/emc.please anybody explain the complete procedure of calculations.
04 May 2016 9,340 2 View
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
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
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
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
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 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
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
I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...
24 January 2021 1,149 18 View
Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...
20 January 2021 6,024 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