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Xdrake
  • Member for 1 year, 3 months
  • Last seen more than a week ago
7 votes
2 answers
1k views

Can someone guide me on how to get the k-point file for a VASP simulation?

6 votes
0 answers
136 views

Is there a way to set the spin multiplicity in a VASP calculation?

4 votes
1 answer
282 views

VASP with VDW dispersion corrections for a large system

4 votes
1 answer
219 views

Can CP2K be used for slab calculations?

3 votes
1 answer
148 views

Why is my interaction energy not converging to zero?

3 votes
0 answers
52 views

How to add a first solvation shell in a simulation

3 votes
1 answer
84 views

Potential Energy curve for CO2 and a surface

3 votes
1 answer
63 views

Is there a way to minimize the finite size effects in VASP calculations?

3 votes
1 answer
46 views

Creating a beta cristobalite with 200 or fewer atoms

2 votes
0 answers
40 views

AIMD simulation of a silica slab and a electrolyte placed in the vacuum region

2 votes
1 answer
90 views

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

2 votes
0 answers
59 views

Relaxation of a system with a different Forcefield

2 votes
0 answers
90 views

VASP jobs crashing - VASP 5.4.4