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How can I calculate the radius of a residue?

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user366312
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2 votes
0 answers
20 views

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

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meTchaikovsky
  • 355
5 votes
1 answer
48 views

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

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Anyon
  • 4,133
4 votes
0 answers
19 views

total force calculated with cp2k not zero

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andy90
  • 213
7 votes
2 answers
94 views

Simple question about Hartree-Fock algorithm

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Susi Lehtola
  • 14.2k
5 votes
1 answer
52 views

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

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Peter Schindler
  • 446
11 votes
2 answers
180 views

Temperature Effect on Band gap in solid state calculation

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Khondker Shihabul Hoque
  • 61
4 votes
0 answers
29 views

Localising radicals on groups or atoms in Gaussian

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Paul Logan
  • 885
6 votes
1 answer
101 views

Understanding derivation of discretized FIRE algorithm

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Tyberius♦
  • 14k
9 votes
2 answers
495 views

Help understanding square root notation of supercell

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Khondker Shihabul Hoque
  • 61
15 votes
2 answers
818 views

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

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Poonam Sharma
  • 41
6 votes
0 answers
53 views

How to get started into all this?

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Mechtron 28
  • 61
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?

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SFriendly
  • 201
2 votes
0 answers
45 views
+100

Setting MAGMOM in VASP for possible Magnetic configurations

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Parmeet Singh EP 066
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