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deepmodeling / deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models
GNU Lesser General Public License v3.0
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Poor Convergence in AIMD Dataset Generation with VASP for Abacus Calculation #69

Closed Shangguanying992 closed 8 months ago

Shangguanying992 commented 8 months ago

While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues: Upon setting the lattice constant to 1 in VASP, I received the warning message "!!! WARNING: Some atoms are too close!!!!!! Please check the nearest-neighbour list". Additionally, the convergence was very poor, approximately 0.3. After realizing that VASP uses Angstrom units, I adjusted the lattice constant to 1.8897259886. However, none of the configurations converged. Upon inspecting the configurations, I did not notice significant deformations beyond the normal range for molecular dynamics simulations. I am seeking guidance on addressing these issues to ensure proper convergence.

Additional Context: Software: VASP 6.3.1, Abacus3.5.3 The water_single example is functioning correctly.

jameswind commented 8 months ago

Is this a problem of deepks-kit? Can you give an example of the configuration? (I suspect this problem should go to ABACUS, though)

On Sat, Mar 2, 2024 at 16:23 Shangguanying992 @.***> wrote:

While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues: Upon setting the lattice constant to 1 in VASP, I received the warning message "!!! WARNING: Some atoms are too close!!!!!! Please check the nearest-neighbour list". Additionally, the convergence was very poor, approximately 0.3. After realizing that VASP uses Angstrom units, I adjusted the lattice constant to 1.8897259886. However, none of the configurations converged. Upon inspecting the configurations, I did not notice significant deformations beyond the normal range for molecular dynamics simulations. I am seeking guidance on addressing these issues to ensure proper convergence.

Additional Context: Software: VASP 6.3.1, Abacus3.5.3 The water_single example is functioning correctly.

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Shangguanying992 commented 8 months ago

My system is transition metal oxides. Maybe you are right and I will go to Abacus to take this issue.