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0 answers
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VASP DFT+U on Ti d orbital, why d orbitals are not affected but s orbitals are pushed lower?

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0 answers
6 views

How can I calculate the radius of a residue?

5 votes
1 answer
45 views

How to transform the two-dimensional Berry curvature integral into a loop integral along Fermi circle?

2 votes
0 answers
14 views

total force calculated with cp2k not zero

7 votes
2 answers
89 views

Simple question about Hartree-Fock algorithm

5 votes
1 answer
52 views

Modelling Pd(111) and Pd(100) Surface Oxides Through VESTA

11 votes
2 answers
178 views

Temperature Effect on Band gap in solid state calculation

3 votes
0 answers
28 views

Localising radicals on groups or atoms in Gaussian

6 votes
1 answer
100 views

Understanding derivation of discretized FIRE algorithm

9 votes
2 answers
493 views

Help understanding square root notation of supercell

15 votes
2 answers
818 views

How to start with the optical properties of 2D materials with the VASP code?

6 votes
0 answers
51 views

How to get started into all this?

4 votes
0 answers
57 views

Is it possible to obtain the current-voltage characteristic for a crystal using the Hartree–Fock (or DFT) calculation?

2 votes
0 answers
44 views
+100

Setting MAGMOM in VASP for possible Magnetic configurations

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