ML AB: Difference between revisions
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This file is used within the machine learning force field method. It contains the ab initio data (positions, energies, forces and stress tensors) from previous calculations. It is used for continuation runs ({{TAG|ML_FF_ISTART}}=1 or {{TAG|ML_FF_ISTART}}=2). | This file is used within the machine learning force field method. It contains the ab initio data (positions, energies, forces and stress tensors) from previous calculations. It is used for continuation runs ({{TAG|ML_FF_ISTART}}=1 or {{TAG|ML_FF_ISTART}}=2). The updated data is written to {{TAG|ABNCAR}}. Essentially the {{TAG|ABCAR}} and the {{TAG|ABNCAR}} files are the same and for continuation runs the {{TAG|ABNCAR}} file is just copied to {{TAG|ABCAR}}. | ||
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[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: | [[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:VASP6]] | ||
Revision as of 16:43, 23 May 2019
This file is used within the machine learning force field method. It contains the ab initio data (positions, energies, forces and stress tensors) from previous calculations. It is used for continuation runs (ML_FF_ISTART=1 or ML_FF_ISTART=2). The updated data is written to ABNCAR. Essentially the ABCAR and the ABNCAR files are the same and for continuation runs the ABNCAR file is just copied to ABCAR.