Skip to content

Commit

Permalink
add an example
Browse files Browse the repository at this point in the history
  • Loading branch information
maki49 committed Dec 25, 2023
1 parent 58909c5 commit 774cb4e
Show file tree
Hide file tree
Showing 2 changed files with 70 additions and 0 deletions.
38 changes: 38 additions & 0 deletions examples/lr-tddft/lcao_H2O/INPUT
Original file line number Diff line number Diff line change
@@ -0,0 +1,38 @@
INPUT_PARAMETERS
#Parameters (1.General)
suffix abacus
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB
calculation scf
nbands 23
symmetry 0

#Parameters (2.Iteration)
ecutwfc 50
scf_thr 1e-6
scf_nmax 100

#Parameters (3.Basis)
basis_type lcao
gamma_only 1

#Parameters (4.Smearing)
smearing_method gaussian
smearing_sigma 0.02

#Parameters (5.Mixing)
mixing_type pulay
mixing_beta 0.4

nstates 2
xc_kernel lda
lr_solver dav
lr_thr 1e-6
pw_diag_ndim 2

esolver_type ks-lr
out_alllog 1
# out_wfc_lcao 1
# out_chg 1

nvirt 19
32 changes: 32 additions & 0 deletions examples/lr-tddft/lcao_H2O/STRU
Original file line number Diff line number Diff line change
@@ -0,0 +1,32 @@
ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.0.upf
O 15.9994 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_8au_60Ry_2s1p.orb
O_gga_7au_60Ry_2s2p1d.orb

NUMERICAL_DESCRIPTOR
jle.orb


LATTICE_CONSTANT
1

LATTICE_VECTORS
28 0 0
0 28 0
0 0 28

ATOMIC_POSITIONS
Cartesian

H
0
2
-12.046787058887078 18.76558614676448 8.395247471328744 1 1 1
-14.228868795885418 20.61549300274637 7.611989524516571 1 1 1
O
0
1
-13.486789117423204 19.684192208418636 8.958321352749174 1 1 1

0 comments on commit 774cb4e

Please sign in to comment.