INCAR: Difference between revisions

Revision as of 08:46, 23 March 2022

The INCAR file is the central input file of VASP. It determines what to do and how to do it. There is a relatively large number of parameters that may be set using tags in the INCAR file. We chose reasonable default values and recommend using them when unsure about the meaning of a parameter.

Important: Be very careful about the INCAR file, it is the main source of errors and false results!

The INCAR file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign =, and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating by a semicolon ;.

Split long lines with a backslash \ for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes " to ignore all line breaks between the quotes.

Any text after a number sign # or exclamation mark ! is ignored. Use this to add comments to the INCAR file. Reading the file will also ignore all text that does not fit the statement format (tag = values) so often a comment prefix is not necessary. In this case, do not use any syntax relevant character (=;") because this may break the parsing of the INCAR file.

Avoid lines with tabs to avoid issues we encountered for some compilers.

Tip: VASP reports its interpretation of the data in the INCAR file back to the OUTCAR file. Please verify that this agrees with the intended setup.

A typical (relative complex) INCAR can be found below:

SYSTEM = Rhodium surface calculation

# start parameters for this Run (automatic defaults are finem, hence not often required)
  ISTART =      0    #  job   : 0-new  1- orbitals from WAVECAR
  ICHARG =      2    #  charge: 1-file 2-atom 10-const

# electronic optimization
  ENCUT  = 300.00 eV # defaults from POTCAR, but wise to include
  ALGO  =     Normal # alorithm for electron optimization, can be also FAST or ALL
  NELM   =     60    # of ELM steps, sometimes default is too small 
  EDIFF  =   1E-06   # stopping-criterion for ELM
# broadening and DOS related values; this works almost always
  SIGMA  =    0.05;  ISMEAR =  0 # broad. in eV, -4-tet -1-fermi 0-gaus

# ionic relaxation
  EDIFFG =  -1E-02   # stopping-criterion for IOM (all forces smaller 1E-2)
  NSW    =       20  # number of steps for IOM
  IBRION = 2         # CG for ions, often 1 (RMM-DISS) is faster
  POTIM  =    .5     # step for ionic-motion (for MD in fs)
# performance optimization
  KPAR   =    4      # make 4 groups, each group working on one set of k-points 
  NCORE  =    4      # one orbital handled by 4 cores 
  LREAL  =    A      # real space projection; slightly less accurate but faster

A comprehensive list of all INCAR tags and related articles.

Contents

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-The {{FILE|INCAR}} file is the central input file of VASP. It determines "what to do and how to do it". There is a relatively large number of parameters that may be set by means of tags in the {{FILE|INCAR}} file. Most of these parameters have convenient defaults, and a user unaware of their meaning should not change any of the default values.
+The {{FILE|INCAR}} file is the central input file of VASP. It determines ''what to do and how to do it''. There is a relatively large number of parameters that may be set using tags in the {{FILE|INCAR}} file. We chose reasonable default values and recommend using them when unsure about the meaning of a parameter.
+{{NB|important|Be very careful about the {{TAG|INCAR}} file, it is the main source of errors and false results!}}
-'''Be very careful about the {{TAG|INCAR}} file, it is the main source of errors and false results!'''
+The {{TAG|INCAR}} file is a tagged format free-ASCII file: Each statement consists of the name of a tag, the equals sign '''=''', and the values assigned to the tag. Typically each line contains a single statement, but it is possible to combine multiple statements on a single line separating by a semicolon ''';'''.
-The {{TAG|INCAR}} file is a tagged format free-ASCII file: Each line consists of a tag (i.e. a string) the equation sign '=' and a number of values. It is possible to give several parameter-value pairs ( tag = values ) on a single line, if each of these pairs are separated by a semicolon ';'. If a line ends with a backslash the next line is a continuation line (beware of blanks after the backslash, some versions of VASP might not accept those). Comments are normally to be preceded by the number sign '#', but in most cases comments can be append to a parameter-value pair without the '#'. In this case semicolons should be avoided within the comment.
+Split long lines with a backslash '''\''' for better readability. Avoid blanks after the backslash because some versions of VASP cannot parse those. Alternatively, enclose all the values in quotes '''"''' to ignore all line breaks between the quotes.
-Lines with tabs are not properly read by VASP, please avoid using them in the INCAR.
+Any text after a number sign '''#''' or exclamation mark '''!''' is ignored. Use this to add comments to the {{FILE|INCAR}} file. Reading the file will also ignore all text that does not fit the statement format (tag = values) so often a comment prefix is not necessary. In this case, do not use any syntax relevant character (=;") because this may break the parsing of the {{FILE|INCAR}} file.
+Avoid lines with tabs to avoid issues we encountered for some compilers.
+{{NB|tip|VASP reports its interpretation of the data in the {{FILE|INCAR}} file back to the {{FILE|OUTCAR}} file. Please verify that this agrees with the intended setup.}}
 A typical (relative complex) {{FILE|INCAR}} can be found below: