Hello, i tried to optimize the lattice constant of the MoS2 recently ,i read the tutorial http://quantumwise.com/forum/index.php?topic=29.0 (http://quantumwise.com/forum/index.php?topic=29.0).I used the easy GaN.py example and modified it as
from stress_optimizers import *
import ATK; ATK.setVerbosityLevel(1)
from ATK.KohnSham import *
# Select Bravais lattice and define lattice constants
bravais_lattice = Hexagonal(
a=3.160400 * Angstrom,
c=12.29500 * Angstrom
)
# Define bulk elements and unit cell coordinates
elements = [Molybdenum, Molybdenum, Sulfur, Sulfur, Sulfur, Sulfur]
coordinates = [[ 1.5802 , 0.9123289, 3.073750 ],
[ 1.5802 , -0.9123289, 9.221250 ],
[ 1.5802 , 0.9123289, 7.635195 ],
[ 1.5802 , -0.9123289, 1.487695 ],
[ 1.5802 , 0.9123289, 10.80730 ],
[ 1.5802 , -0.9123289, 4.659805 ]]*Angstrom
# Set up bulk configuration
bulk_configuration = BulkConfiguration(
bravais_lattice,
elements,
cartesian_coordinates=coordinates
)
method = KohnShamMethod(brillouin_zone_integration_parameters = brillouinZoneIntegrationParameters((5,5,5)),
basis_set_parameters = basisSetParameters())
opt_conf = calculateOptimizedBulkConfiguration(bulk_configuration, method, runtimeParameters(1))
runed it on my cluster and the version is ATK2015.It quickly returned the error message:
Traceback (most recent call last):
File "MoS2.py", line 1, in <module>
Traceback (most recent call last):
File "MoS2.py", line 1, in <module>
Traceback (most recent call last):
File "MoS2.py", line 1, in <module>
Traceback (most recent call last):
File "MoS2.py", line 1, in <module>
from stress_optimizers import *
from stress_optimizers import *
from stress_optimizers import *
ImportError: No module named stress_optimizersImportError: No module named stress_optimizers
ImportError: No module named stress_optimizers
I am not aware about the program codes in ATK and can't fix this problem.
Thanks.