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1 vote
0 answers
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Why does the magnetic structure change after non-collinear AFM band calculation in SIESTA?

2 votes
1 answer
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Getting the order of execution of functions in LAMMPS

3 votes
1 answer
132 views

Different results from two different integral routines

4 votes
1 answer
58 views

Why double hybrid functionals produce different results in different packages?

3 votes
1 answer
49 views

POSCAR file for heterostructures

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13 views

The best choice of the Extension Shell in the Partial Hessian Vibrational Analysis (PHVA)

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0 answers
47 views

Is there a typo in this open shell CCSD formula from Scuseria?

2 votes
0 answers
33 views

Symmetry of intermediate compositions in solid solution. Finding lowest energy intermediate compositon

4 votes
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45 views

How to compute the LDOS on VASP?

5 votes
1 answer
107 views

What is the method to examine atomic bonds and hydrogen interactions after an optimization calculation?

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14 views

does anyone has the Potential file for the U - Zr Alloy?

26 votes
5 answers
3k views

How to calculate diffraction pattern from a model of unit cell?

5 votes
2 answers
147 views

What kind of simulation should I run to find out the temperature at which a crystal would melt?

5 votes
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158 views

How to unfold band structure of supercell in Quantum Espresso for noncollinear case?

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