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Matter Modeling

Questions tagged [software-input-file-request]

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Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.

47 questions
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3 votes
0 answers
16 views

I am PhD student and I am new to quantum espresso. I just finished the basic band structure calculations using this tool and I am learning things as quickly as possible using examples and sample ...
vj the barbarian's user avatar
  • 31
2 votes
0 answers
34 views

I previously used an hpc structure for Zr in order to get its defect formation energy. However, now that i want to do this for Nitrogen, I am confused as to what symmetry and what my POSCAR & ...
exyus's user avatar
  • 163
0 votes
0 answers
166 views

I want to perform self-consistent field (SCF) calculations for monolayer graphene considering Rashba spin-orbit coupling (SOC) using Quantum ESPRESSO. I want to find band structure. May I please have ...
sana maroof's user avatar
  • 177
2 votes
0 answers
70 views

I am trying to find the frequency of transition state in NEB calculation. How to calculate, and what parameters are required in INPUT file for VASP? For 2D materials
Liaqat Ali's user avatar
  • 51
6 votes
1 answer
175 views

I have installed Critic2. Need to know how to determine interstitial site locations of a structure and their charges in those sites (in non nuclear maxima sites). I have calculated 3D charge densities ...
Sak's user avatar
  • 891
3 votes
1 answer
616 views

How to calculate the mobility? Could you please share with a simple example (or simpler equation) to do this? Or in other words, if we have $E_g$, $E_F$, $P$, $V_{cell}$, $E_{vb,max}$, $E_{vb,min}$, $\...
Sak's user avatar
  • 891
7 votes
2 answers
449 views

I want to model several layers of hBN in LAMMPS. First, for two layers, I created a lammps data file from vasp POSCAR using atomsk. It is like this: ...
Vladislav Gladkikh's user avatar
  • 999
2 votes
1 answer
186 views

Let's suppose I want to run the same calculation but for different configurations (= different POSCAR). For all calculations I have the same INCAR, POTCAR and KPOINTS. Those could be stored in a ...
Lukas's user avatar
  • 353

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