Machine-learned force fields Training and application of force fields. Phonons Lattice vibrations, electron-phonon interactions. Response theory Static and frequency-dependent...
9 KB (29 words) - 13:21, 19 March 2024
0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 1 ! number of atoms for each species sel ! selective degrees of freedom are changed...
2 KB (386 words) - 11:00, 13 November 2019
universal scaling parameters 7.0 0.0 0.0 ! lattice vector a(1) 0.0 7.5 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart...
2 KB (350 words) - 14:16, 14 November 2019
without zero-point vibrations is:" echo "$h_ref $l_ref" |awk '{print ($2-$1)}' echo "The band gap (in eV) including zero-point vibrations is:" echo "$e1a...
26 KB (4,023 words) - 15:22, 15 April 2022
universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 1 ! number of atoms for...
3 KB (447 words) - 13:18, 14 November 2019
universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 1 ! number of atoms for...
2 KB (465 words) - 13:19, 14 November 2019
universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart...
4 KB (626 words) - 14:16, 14 November 2019
universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 2 ! number of atoms cart...
4 KB (669 words) - 14:16, 14 November 2019
interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed...
4 KB (729 words) - 22:20, 11 February 2024
universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart...
8 KB (1,280 words) - 20:52, 12 May 2023
tutorials Generation of an STM image of a graphene surface. C: Graphite Lattice 1.0 +2.4410462393 +0.0000000000 +0.0000000000 -1.2205231197 +2.1140080551...
1 KB (260 words) - 14:18, 14 November 2019
tutorials Generation of an STM image of a graphite surface. C: Graphite Lattice 1.0 +2.4410462393 +0.0000000000 +0.0000000000 -1.2205231197 +2.1140080551...
2 KB (321 words) - 14:19, 14 November 2019
LOCPOT. By setting IDIPOL=3 dipole corrections in the direction of the third lattice vector are enabled. We have active dipole corrections to potential (=dipole...
3 KB (566 words) - 14:16, 14 November 2019
00000 F F F .00000 .50000 1.50000 T T T .00000 .00000 2.00000 T T T Ni lattice constant of 3.53 Å {\displaystyle \mathrm {\AA} } . 1 atom per layer: p(1x1)...
5 KB (796 words) - 13:55, 14 November 2019
transition state). The direction of an unstable vibrational mode can be obtained by performing the vibrational analysis (IBRION=5) and taking the x-, y-, and...
7 KB (1,048 words) - 14:33, 12 November 2023
That is, the effective cutoff becomes small in some reciprocal lattice directions. Lattice vector changes of more than 10 % during a single run must be avoided...
59 KB (7,278 words) - 07:15, 11 April 2024
elastic tensor is determined by performing six finite distortions of the lattice and deriving the elastic constants from the strain-stress relationship....
9 KB (1,254 words) - 09:41, 23 October 2023
longer available because the potential leads to fairly large errors in the lattice constants. Hydrogen-like potentials are supplied for a valency between 0...
35 KB (2,529 words) - 15:58, 16 February 2024
interatomic forces and their interactions within a crystal lattice. This matrix is used to describe the relationships between atomic displacements and the...
7 members (1 subcategory, 0 files) - 18:29, 9 February 2024
