Messages

1

General Questions and Answers / Active Learning initiating method for crystalline configuration

« on: June 16, 2023, 13:20 »

Hi there,

I want to calculate the potential for a crystalline configuration. Since I received different values for training and testing errors in Batch Learning, I want to apply Active Learning. In this regard I found that initiating Active Learning simulation by calling runOptimizeGeometry for a crystal would be smoother than runMolecularDynamics. Is this hypothesis true? 
Also, I would appreciate it if you could let me know that in which version of ATK runOptimizeGeometry for Active Learning is available? I have 2021.06 and I think it doesn't have this function.

2

General Questions and Answers / How can I rotate the lattice vector(ABC) regarding the Cartesian coordinate(xyz)

« on: January 4, 2023, 09:50 »

Hi there,

I have a Rhombohedral (166 or R-3m or D3d5) primitive unitcell of Bi2Se3 that contains 5 atoms with the following lattice constants:
a = 10.29 Å
α = 23.54°
How can I rotate the lattice vector (ABC) regarding the Cartesian coordinate (xyz) in the builder workflow?
Within the rotate option in the coordinate tool, only atoms transfer is possible and does not affect the unitcell vector. I intend to align the whole configuration (atoms and lattice vectors) in order to calculate the optical properties in the specific directions.

3

General Questions and Answers / Is MTP training accurate enough to calculate Dynamical Matrix (dielectric tnsr)?

« on: December 26, 2022, 10:29 »

Hi there,

I am going to calculate Dielectric Tensor for Bi2Se3 crystal structure, where I need to consider the Dynamical Matrix in this calculation. Since Dynamical Matrix for the mentioned configuration is time-consuming through DFT and there is no ForceField Potential, I decided to use Moment Tensor Potential training.
My question is which one of the MTP training based simulation, initial training sets protocol (batch learning) and Active Learning, make enough accuracy for Dynamical Matrix calculation (Dielectric Tensor)?

Also, could you please provide Batch Learning Template? (there is one for Active Learning in the tutorials)

Best regard

4

General Questions and Answers / MTP training technical stop

« on: July 4, 2022, 09:16 »

Hi there

I was running a mtp training and in step 75 of 111 in calculateEnergyForcesStress it has been corrupted with the following log:
"MKL_SCALAPACK_ALLOCATE in mr2d_malloc.c is unsucceseful, size = 2081745600 "
Could you please help me with this problem?

Bests regards
Korand

5

General Questions and Answers / MTP initial training set

« on: June 24, 2022, 21:34 »

Hi dear ATK technicians,

I am trying to use mtp to generate potential of Bi2Se3. Should I use initial training sets from database from those have similar chemical compounds (i.e. Bi2Se3) or other compounds of Bi and Se like Bi8Se9 are acceptable?

Also, how many initial training set is enough for accurate result?

Thanks in advance

6

General Questions and Answers / Does it needed a special license to use the MTP features in version 2021?

« on: June 12, 2022, 18:23 »

Hi there,

While trying to run active learning template for MTP, the following error appears:


License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details.

No such feature exists.
Feature:       atk_prototype_ml
License path:  C:\Users\lion\.quantumwise\licenses\license.txt;
FlexNet Licensing error:-5,234

License configuration (environment variables):
---------------------------------------------------------------------------
SNPSLMD_LICENSE_FILE = 'C:\\Users\\lion\\.quantumwise\\licenses\\license.txt'
---------------------------------------------------------------------------