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Jaafar Mehrez's user avatar
Jaafar Mehrez's user avatar
Jaafar Mehrez's user avatar
Jaafar Mehrez
  • Member for 3 years, 7 months
  • Last seen this week
6 votes
1 answer
189 views

Using the same input (MINP) file, why does MRCC fail with a "normal" fort.55 file, but succeeds with a longer fort.55 file that has duplicate entries?

9 votes
0 answers
71 views

Software recommendation for drawing atomic structures

6 votes
0 answers
40 views

Can Boltzmann transport equation as implemented in Boltztrap software be considered first-principles?

6 votes
1 answer
202 views

What is the correct way to set up occupation for single atom in CFOUR software?

6 votes
1 answer
204 views

For one atom, what is the correct point group?

5 votes
1 answer
173 views

Is the electron-electron interaction to blame, for the added complexity of using "orbitals" for an N-electron system?

7 votes
1 answer
77 views

OpenMOLCAS error while running CCT in &CCSDT module

4 votes
0 answers
75 views

How to Obtain the Zak Phase in Symmetric one-dimensional (1D) Systems?

4 votes
0 answers
85 views

How to Change the Color Palette of Atoms in ASE GUI

7 votes
1 answer
376 views

Why use PySCF/OpenMolcas instead of VASP/QuantumESPRESSO

3 votes
0 answers
45 views

Z2 Topological Invariant for 2D Systems

3 votes
0 answers
38 views

Clarification Needed about Topological Invariants

2 votes
0 answers
27 views

The Effect of SOC on Charge Transfer

3 votes
1 answer
201 views

Thermal Properties Calculated with Phonopy

3 votes
2 answers
324 views

Synergy of Exchange and Correlation, Why are they Combined in the Term "Exchange-Correlation" Energy

7 votes
2 answers
128 views

Self-interaction in density functional approximations for many-electron systems

1 vote
0 answers
34 views

Understanding the Electronic Behavior of a Band Structure with Small Band Crossing

4 votes
0 answers
31 views

Incorporating Phonon Calculations as a Criterion for Geometrical Relaxation

4 votes
3 answers
124 views

Terminology: "Calculated" vs "Computed" for Properties Studied with First-Principles

3 votes
1 answer
124 views

How does VESTA render files with POSCAR format

6 votes
1 answer
226 views

How can I perform a cell shape relaxation in a specified direction using VASP?

7 votes
1 answer
168 views

The Appearance of Imaginary Frequencies in Lattice Vibration Calculations with Increasing KPOINTS

1 vote
0 answers
71 views

Understanding the Interaction Between Phonons and Electrons in Solid-State Systems

3 votes
0 answers
34 views

Calculation of formation energy of a nanotube using DFT

6 votes
1 answer
123 views

Determining the Nature of a Material's Band Structure: Metallic or Semi-Metallic?

2 votes
0 answers
51 views

Utilizing DFT-Computed Band Structures in Solid Physics to Investigate Superconductivity: Clues and Indicators in Band Structures

3 votes
0 answers
80 views

Discrepancy between Force Convergence in Geometrical Optimization and SCF Calculation in VASP: Reasons and Troubleshooting Suggestions

2 votes
1 answer
254 views

Optimal choice between ISIF = 3 and ISIF = 4 for lattice parameter and atomic position relaxation in VASP calculations

5 votes
0 answers
58 views

Strongly Correlated Materials: Theoretical Frameworks, Computational Techniques, and Machine Learning Breakthroughs in Matter Modeling

6 votes
1 answer
178 views

Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes