Most active questions
5 questions from the last 7 days
4
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60
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Why double hybrid functionals produce different results in different packages?
I'm calculating the single-point energy of the Nitrogen dimer using a double-hybrid functional called "mPW2PLYP". This is a widely known double hybrid functional available for use in ...
- 181
2
votes
1
answer
40
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Getting the order of execution of functions in LAMMPS
I have written an MD code myself to model a system of interacting charged particles. I am using Nose-Hoover thermostat. To validate my results, I have also modeled the same system in LAMMPS taking ...
- 183
3
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0
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13
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The best choice of the Extension Shell in the Partial Hessian Vibrational Analysis (PHVA)
I am interested in vibrational analysis (Hessian) for the QM part of a QM/MM system, with the MM part being frozen. This is (usually) done using the Partial Hessian Vibrational Analysis (PHVA). If I ...
- 703
1
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0
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13
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Why does the magnetic structure change after non-collinear AFM band calculation in SIESTA?
I'm performing a non-collinear antiferromagnetic (AFM) band structure calculation using SIESTA on a Mn-based compound. However, I noticed that after the calculation, the magnetic structure changed: ...
- 61
1
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0
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14
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does anyone has the Potential file for the U - Zr Alloy?
Does anyone have the interatomic potential file for the U-ZR alloys? If yes, please share with me
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