ML FF NWRITE

ML_FF_NWRITE = [integer]
Default: ML_FF_NWRITE = 1 

Description: This tag controls part of the output within the machine learning force field method.

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This tag specifies the contents of the ML_LOGFILE file.

The following cases are possible:

• ML_FF_NWRITE=1: Only information about the Bayesian errors, spilling factors and root mean square difference between predicted results and training data are output (recommended default).
• ML_FF_NWRITE=2: All the predicted results on energy, forces and stress tensor for a given structure are written out to the ML_LOGFILE file.

A sample output should look like the following:

     Direct lattice vectors (Angst)
----------------------------------------------------------------------------------------------------
         4.027100    0.000000    0.000000
         0.000000    4.027100    0.000000
         0.000000    0.000000    4.027100
====================================================================================================
     Reciprocal lattice vectors (Angst^-1)
----------------------------------------------------------------------------------------------------
         0.248318    0.000000    0.000000
         0.000000    0.248318    0.000000
         0.000000    0.000000    0.248318
====================================================================================================
     Stress tensor (kB)
----------------------------------------------------------------------------------------------------
        36.727983    5.781764   -1.649887
         5.781764   10.634767   17.964392
        -1.649887   17.964392    3.425594
====================================================================================================
     Atomic positions (Angst)
----------------------------------------------------------------------------------------------------
         0.001466    3.780772    0.154465
         ...         ...         ...
====================================================================================================
     Potential energy (eV)
----------------------------------------------------------------------------------------------------
       -23.659119
====================================================================================================
     Atomic forces (eV Angst^-1)
----------------------------------------------------------------------------------------------------
        0.114646    0.599545   -0.130173
        ...         ...        ...
====================================================================================================
     Too large estimated error. Sampling is stopped.

Related Tags and Sections

ML_FF_LMLFF

Examples that use this tag

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