Commit 1a9140f1 authored by Victor Yu's avatar Victor Yu
Browse files

Initial commit

* Added input files for DFTB+, FHI-aims, and SIESTA
* Added geometry files
  * Carbon nanotube
  * Graphene
  * Graphite
  * Germanium nanotube
  * MoS2 monolayer
  * Cu2BaSnS4
  * Water cluster
  * Silicon
parents
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#
sc_iter_limit 5
#
xc pbe
n_max_pulay 8
charge_mix_param 5.d-2
occupation_type gaussian 5.d-2
preconditioner off
density_update_method density_matrix
collect_eigenvectors .false.
use_local_index .true.
load_balancing .true.
k_grid 1 1 1
#
KS_method elsi
elsi_method dm
elsi_output json
#
# Uncomment to use ELPA
# elsi_solver elpa
#
# Uncomment to use PEXSI
# elsi_solver pexsi
# elsi_pexsi_np_symbo 2
#
################################################################################
#
# FHI-aims code project
# VB, Fritz-Haber Institut, 2009
#
# Suggested "light" defaults for C atom (to be pasted into control.in file)
# Be sure to double-check any results obtained with these settings for post-processing,
# e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
species C
# global species definitions
nucleus 6
mass 12.0107
#
l_hartree 4
#
cut_pot 3.5 1.5 1.0
basis_dep_cutoff 1e-4
#
radial_base 34 5.0
radial_multiplier 1
angular_grids specified
division 0.3326 50
division 0.5710 110
division 0.7727 194
division 0.8772 302
# division 0.9334 434
# division 0.9625 590
# division 0.9924 770
# division 1.0230 974
# division 1.4589 1202
# outer_grid 974
outer_grid 302
################################################################################
#
# Definition of "minimal" basis
#
################################################################################
# valence basis states
valence 2 s 2.
valence 2 p 2.
# ion occupancy
ion_occ 2 s 1.
ion_occ 2 p 1.
################################################################################
#
# Suggested additional basis functions. For production calculations,
# uncomment them one after another (the most important basis functions are
# listed first).
#
# Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
# "First tier" - improvements: -1214.57 meV to -155.61 meV
hydro 2 p 1.7
hydro 3 d 6
hydro 2 s 4.9
# "Second tier" - improvements: -67.75 meV to -5.23 meV
# hydro 4 f 9.8
# hydro 3 p 5.2
# hydro 3 s 4.3
# hydro 5 g 14.4
# hydro 3 d 6.2
# "Third tier" - improvements: -2.43 meV to -0.60 meV
# hydro 2 p 5.6
# hydro 2 s 1.4
# hydro 3 d 4.9
# hydro 4 f 11.2
# "Fourth tier" - improvements: -0.39 meV to -0.18 meV
# hydro 2 p 2.1
# hydro 5 g 16.4
# hydro 4 d 13.2
# hydro 3 s 13.6
# hydro 4 f 17.6
# Further basis functions - improvements: -0.08 meV and below
# hydro 3 s 2
# hydro 3 p 6
# hydro 4 d 20
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