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General Questions and Answers / Dynamicalmatrix huge matrix size
« on: June 20, 2021, 08:56 »
I am trying to calculate Bi2Se3 "dielectric tensor" with ATK2020.9. I have reviewed manuals and webinars precisely and I found that I should apply "Forcefield" calculator to evaluate "dynamicalmatrix", and "LCAO" to calculate other modules like "optical spectrum, Born charge effects and dielectric tensor".
I found that the reason for this setting might be due the huge computational work in "dynamical matrix". So, exerting "forcefield" calculation will reduce the amount of cpu and ram usage for such module. However, selected configuration of Bi2Se3 is not compatible with "forcefield and semiEmprical" calculators.
Instead of that using LCAO for dynamicalmatrix, after few hours, the simulation stops in the first force calculation because of matrix large size. I tried to set basis with low precision; however, the results does not have enough accuracy like what is mentioned in dynamicalmatrix manual documents.
In the following I have attached the log and the python code.
I will appreciate it if you give advice to solve this issue.
Best regards,
Korand
I found that the reason for this setting might be due the huge computational work in "dynamical matrix". So, exerting "forcefield" calculation will reduce the amount of cpu and ram usage for such module. However, selected configuration of Bi2Se3 is not compatible with "forcefield and semiEmprical" calculators.
Instead of that using LCAO for dynamicalmatrix, after few hours, the simulation stops in the first force calculation because of matrix large size. I tried to set basis with low precision; however, the results does not have enough accuracy like what is mentioned in dynamicalmatrix manual documents.
In the following I have attached the log and the python code.
I will appreciate it if you give advice to solve this issue.
Best regards,
Korand