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$begingroup$ This comes about since you established electron_maxstep = 80 in the &ELECTRONS namelits of the scf enter file. The default value is electron_maxstep = 100. This key word denotes the most quantity of iterations in an individual scf cycle. You could know more about this here.
Be aware: The dataset really should contain only one component. Now, alternatively of making an iterator for that dataset and retrieving the
The saved dataset is saved in several file "shards". By default, the dataset output is split to shards in a very round-robin vogue but customized sharding can be specified by means of the shard_func function. One example is, It can save you the dataset to utilizing one shard as follows:
Relativistic correction when integrating equations of movement for charged particles in static electromagnetic fields?
The resampling approach specials with person examples, so In this particular case you must unbatch the dataset just before making use of that strategy.
Each time period frequency and inverse document frequency may be formulated in terms of information theory; it helps to understand why their product or service features a meaning in terms of joint informational content of a document. A characteristic assumption concerning the distribution p ( d , t ) displaystyle p(d,t)
CsvDataset course which presents finer grained Manage. It does not assist column style inference. Alternatively you must specify the type of each column.
Because of this, you ought to obtain no difference between executing an SCF calculation and just using the geometry optimization calculation. On the other hand, I do recommend still carrying out the SCF calculation considering the fact that this is a good possibility to refine the kpoint grid further (and check the forces at this time to be certain they remain minimal). You could do one thing like the following (figures picked arbitrarily).
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The tf.data module supplies techniques to extract information from one or more CSV files that comply with RFC 4180.
Notice the quote you described only relates to IBRION=0, i.e. a molecular dynamics simulation. On your geometry optimization, the rest in the former paragraph confirms the CHGCAR should be high-quality for figuring out a band framework:
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