import sys
sys.path.append('/home/aksenov/Simulation_wrapper/siman')
from geo import calc_k_point_mesh
rprimd = [
[ 11.191118, 0.028037, 1.832131],
[ -0.506595, 9.927410, -1.680211],
[ 0.091572, 0.056075, 10.385107],
]
calc_k_point_mesh(rprimd, kspacing = 0.3)
-- I recommend k-point mesh: (2, 2, 2) with k-spacings: [ 0.28 0.32 0.31] -- Other options are: -- Mesh | k-spacings -- (1, 1, 1) | [ 0.56 0.63 0.62] -- (1, 1, 2) | [ 0.56 0.63 0.31] -- (1, 1, 3) | [ 0.56 0.63 0.21] -- (1, 2, 1) | [ 0.56 0.32 0.62] -- (1, 2, 2) | [ 0.56 0.32 0.31] -- (1, 2, 3) | [ 0.56 0.32 0.21] -- (1, 3, 1) | [ 0.56 0.21 0.62] -- (1, 3, 2) | [ 0.56 0.21 0.31] -- (1, 3, 3) | [ 0.56 0.21 0.21] -- (2, 1, 1) | [ 0.28 0.63 0.62] -- (2, 1, 2) | [ 0.28 0.63 0.31] -- (2, 1, 3) | [ 0.28 0.63 0.21] -- (2, 2, 1) | [ 0.28 0.32 0.62] -- (2, 2, 2) | [ 0.28 0.32 0.31] -- (2, 2, 3) | [ 0.28 0.32 0.21] -- (2, 3, 1) | [ 0.28 0.21 0.62] -- (2, 3, 2) | [ 0.28 0.21 0.31] -- (2, 3, 3) | [ 0.28 0.21 0.21] -- (3, 1, 1) | [ 0.19 0.63 0.62] -- (3, 1, 2) | [ 0.19 0.63 0.31] -- (3, 1, 3) | [ 0.19 0.63 0.21] -- (3, 2, 1) | [ 0.19 0.32 0.62] -- (3, 2, 2) | [ 0.19 0.32 0.31] -- (3, 2, 3) | [ 0.19 0.32 0.21] -- (3, 3, 1) | [ 0.19 0.21 0.62] -- (3, 3, 2) | [ 0.19 0.21 0.31] -- (3, 3, 3) | [ 0.19 0.21 0.21]
(2, 2, 2)
from calc_manage import add_loop
import header
header.varset['static'].potdir = {3:'Li'} # provide potential
add_loop('Li2', 'static', 1, input_geo_file = 'in/Li2.POSCAR', it_folder = 'Li', ngkpt = (12, 12, 12))
-- add_loop(), you provided *ngkpt*, I add (12, 12, 12) to description of Li2 for kspacing 0.235 -- You provided the following geo file explicitly in/Li2.POSCAR ; Version of file does not matter, I use *curver*= 1 as a new version -- check_kpoints(): Kpoint mesh is: (12, 12, 12) -- check_kpoints(): The actual k-spacings are [ 0.17 0.17 0.17] -- Attention! ngkpt = (12, 12, 12) is adopted from struct_des which you provided for it Li2 and kspacing = 0.235 Calculation ('Li2', 'static', 1) successfully created
'Li2'