Tutorials (#3) - The Parser Thread (#5) - Message List

The Parser Thread
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This thread is supposed to help figure out just what you can(not) parse in ESTEST by uploading the simulation data. While we try to support every essential feature of simulation tools; some of the fringe and flair is best left out.

That said, just try uploading something; if an error occurs post your question and data here. Answers are listed below.


ABINIT

  • The comment character, please only use # as the valid comment character.
  • Multiple data sets, the Number of DaTaSETs (ndtset) variable whenever set is not supported by the current parser/translator in ESTEST. We advise you to split your datasets into separate and distinct input/output pairs
  • Fortran initialization Notation, parameters set using the x*y notation will not be parsed correctly in all cases (not at all when x is empty). Please avoid this type of initialization in favor of specifying all initial values in full; i.e. acell 10 10 10 (good) vs acell *10 (bad)
  • Square roots, sqrt(x) don't use 'em!
  • prtvol, the print volume (prtvol) input variable should always be set to 2 in order that all information is contained in the output file.

Quantum Espresso

  • K_POINTS, we assume that k-points are given in Cartesian coordinates in units of the reciprocal lattice vector constant 2pi/a (this is the default) and therefore will scale accordingly to arrive at absolute reciprocal lattice positions.

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