deepmodeling
Bug about plotting the band in DeePTB-e3
Details
when i use the "override_overlap" to draw the band in deeptb-e3, I get a warning like that:
dargs.dargs.ArgumentKeyError: [at location task_options] undefined key override_overlap is not allowed in strict mode
and if I do not use the overlaps from DFT, it says the S(k) are not positive-definite, though i have trained 2000+ epoch and get the train_lost in 0.0028.
so what's the problems?
Thank you for your bug reportting. Can you paste the details of the bug outputting?
Thank you for your report. The issue is clearly articulated: your model has not been trained sufficiently, resulting in a non-positive definite Overlap matrix. However, it is worth noting that, for certain structural models, achieving adequate training to generate a positive definite Overlap matrix is extremely challenging. To address this, we have introduced a feature that allows the input of Overlap matrices generated by Density Functional Theory (DFT). We recommend using an external DFT tool to generate an Overlap matrix and employing the override_overlap function. Alternatively, you may continue training the model, though it should be noted that in some cases, prolonged training may still not yield a positive definite predicted Overlap matrix.
Thank you for your report. The issue is clearly articulated: your model has not been trained sufficiently, resulting in a non-positive definite Overlap matrix. However, it is worth noting that, for certain structural models, achieving adequate training to generate a positive definite Overlap matrix is extremely challenging. To address this, we have introduced a feature that allows the input of Overlap matrices generated by Density Functional Theory (DFT). We recommend using an external DFT tool to generate an Overlap matrix and employing the override_overlap function. Alternatively, you may continue training the model, though it should be noted that in some cases, prolonged training may still not yield a positive definite predicted Overlap matrix.
Thank you for your report. The issue is clearly articulated: your model has not been trained sufficiently, resulting in a non-positive definite Overlap matrix. However, it is worth noting that, for certain structural models, achieving adequate training to generate a positive definite Overlap matrix is extremely challenging. To address this, we have introduced a feature that allows the input of Overlap matrices generated by Density Functional Theory (DFT). We recommend using an external DFT tool to generate an Overlap matrix and employing the override_overlap function. Alternatively, you may continue training the model, though it should be noted that in some cases, prolonged training may still not yield a positive definite predicted Overlap matrix.
yes. As you said, I used the override_overlap to plot the band, and the problem is said above before.and the picture shows the full warning information.
have you updated the package? the feature was recently updated.