Jaafar Mehrez's user avatar
Jaafar Mehrez's user avatar
Jaafar Mehrez's user avatar
Jaafar Mehrez
  • Member for 3 years, 4 months
  • Last seen this week
7 votes
Accepted

How do we calculate diffusion coefficient when GROMACS MSD graph with two slopes?

7 votes

Exploring Elastic Constants Calculation in VASP: Methods and Best Practices

6 votes
Accepted

How to convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA software?

6 votes
Accepted

Dielectric tensor ╬Áij (total)

6 votes
Accepted

For a single unit cell calculation, is it necessary to add a vacuum?

5 votes

What are the recent developments of TDDFT to simulate the excited properties of materials?

5 votes

Can adsorption energy be upto -8 eV for VOC adsorption in MoS2 layer?

5 votes

Can the the relaxed energy of a material system (eV/atom) computed by DFT using VASP be positive?

5 votes
Accepted

Random velocity generation

5 votes
Accepted

Choice of SMASS for AIMD simulations in VASP

5 votes

Phonon calculations using DFPT

5 votes
Accepted

What is the unit of (Sz) value in the figure of spin texture?

5 votes

Is there a difference between `space_group` and `ibrav` in terms of Quantum espresso performance?

4 votes
Accepted

VASP: Meaning of Certain Output Tags

4 votes
Accepted

Is it neccessary to apply dipole corrections in TMD bilayers?

4 votes

What do we get by integrating over the charge density data of a material system calculated with DFT?

4 votes

Symmetries and band structure

4 votes
Accepted

About Van der Waals (vdW) correction in VASP

4 votes

Single atom in a box (lammps)

4 votes

How may I select NCORE and NPAR in VASP?

4 votes
Accepted

Can radial distribution function determine where the interactions of reference (atom/molecule) reduces greatly with surrounding atoms/molecules?

4 votes
Accepted

Charged defects in siesta

3 votes
Accepted

Isotropy of Pymatgen Structures

3 votes
Accepted

Norm conserving pseudopotential procedure

3 votes

How to carry out Spin-projected band structure calculation

3 votes

Adsorption of Li on GeC (optimization problem)

3 votes

How to define a mesoporous material in VASP (introducing the vacuum gap)

3 votes

In plane-wave DFT, what needs to be converged and in what order?

3 votes
Accepted

Computing proton-proton potentials for infinite periodic materials

3 votes

Bader charge calculation in Quantum ESPRESSO DFT