For this reason, you should come across no difference between doing an SCF calculation and just utilizing the geometry optimization calculation. Nevertheless, I do recommend nevertheless accomplishing the SCF calculation considering that this is a great possibility to refine the kpoint grid even more (and Verify the forces at this stage to guarantee they are still minimal). You may perhaps do one thing like the following (quantities picked arbitrarily).
Tensorflow supports getting checkpoints making sure that Once your education procedure restarts it may restore the most recent checkpoint to Recuperate the majority of its development. In combination with checkpointing the design variables, You can even checkpoint the development of your dataset iterator.
The resampling system promotions with individual illustrations, so in this case you have to unbatch the dataset prior to applying that method.
Take note: The dataset should really consist of just one component. Now, rather of making an iterator for that dataset and retrieving the
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Take note: It truly is impossible to checkpoint an iterator which relies on an exterior state, such as a tf.py_function. Seeking to do so will increase an exception complaining regarding the exterior point out. Utilizing tf.data with tf.keras
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Head: For the reason that cost density prepared for the file CHGCAR is not the self-consistent demand density for that positions about the CONTCAR file, usually do not carry out a bandstructure calculation (ICHARG=eleven) right after a dynamic simulation (IBRION=0).
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Notice the quote you pointed out only relates to IBRION=0, i.e. a molecular dynamics simulation. To your geometry optimization, the rest from the previous paragraph confirms which the CHGCAR need to be good for figuring out a band composition:
log N n t = − log n t N displaystyle log frac N n_ t =-log frac n_ t N
Dataset.shuffle isn't going to signal the top of the epoch until eventually the shuffle buffer is empty. So a shuffle placed before a repeat will show each individual aspect of one epoch before transferring to the following:
I haven't got reliable standards for undertaking this, but normally I have done it for responses I sense are standard adequate to become a remark, but which could possibly be much better formatted plus more noticeable as a solution. $endgroup$ Tyberius