INCAR: Difference between revisions
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{{TAGBL|ICHARG}} = 2 charge: 1-file 2-atom 10-const | {{TAGBL|ICHARG}} = 2 charge: 1-file 2-atom 10-const | ||
{{TAGBL|INIWAV}} = 1 electr: 0-lowe 1-rand | {{TAGBL|INIWAV}} = 1 electr: 0-lowe 1-rand | ||
Electronic Relaxation 1 | Electronic Relaxation 1 | ||
{{TAGBL|ENCUT}} = 200.00 eV | {{TAGBL|ENCUT}} = 200.00 eV | ||
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{{TAGBL|BMIX}} = 2.0 | {{TAGBL|BMIX}} = 2.0 | ||
{{TAGBL|TIME}} = 0.05 | {{TAGBL|TIME}} = 0.05 | ||
Ionic Relaxation | Ionic Relaxation | ||
{{TAGBL|EDIFFG}} = .1E-02 stopping-criterion for IOM | {{TAGBL|EDIFFG}} = .1E-02 stopping-criterion for IOM | ||
{{TAGBL|NSW}} = 9 number of steps for IOM | {{TAGBL|NSW}} = 9 number of steps for IOM | ||
{{TAGBL|IBRION}} = 2 | {{TAGBL|IBRION}} = 2 | ||
{{TAGBL|POTIM}} = 10.0 time-step for ion-motion | {{TAGBL|POTIM}} = 10.0 time-step for ion-motion | ||
{{TAGBL|POMASS}} = 102.91 | {{TAGBL|POMASS}} = 102.91 | ||
{{TAGBL|ZVAL}} = 11.0 | {{TAGBL|ZVAL}} = 11.0 | ||
DOS related values: | DOS related values: | ||
{{TAGBL|SIGMA}} = 0.4; {{TAGBL|ISMEAR}} = 1 broad. in eV, -4-tet -1-fermi 0-gaus | {{TAGBL|SIGMA}} = 0.4; {{TAGBL|ISMEAR}} = 1 broad. in eV, -4-tet -1-fermi 0-gaus | ||
Revision as of 09:48, 17 December 2020
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 by means of tags in the INCAR file. Most of these parameters have convenient defaults, and a user unaware of their meaning should not change any of the default values.
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 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 backlash the next line is a continuation line. Comments are normally 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.
Lines with tabs are not properly read by VASP, please avoid using them in the INCAR.
A typical (relative complex) INCAR is given as:
SYSTEM = Rhodium surface calculation
Start parameter for this Run: START = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const INIWAV = 1 electr: 0-lowe 1-rand Electronic Relaxation 1 ENCUT = 200.00 eV IALGO = 18 algorithm NELM = 60; NELMIN = 0; NELMDL = 3 # of ELM steps EDIFF = 1E-04 stopping-criterion for ELM BMIX = 2.0 TIME = 0.05 Ionic Relaxation EDIFFG = .1E-02 stopping-criterion for IOM NSW = 9 number of steps for IOM IBRION = 2 POTIM = 10.0 time-step for ion-motion POMASS = 102.91 ZVAL = 11.0 DOS related values: SIGMA = 0.4; ISMEAR = 1 broad. in eV, -4-tet -1-fermi 0-gaus