MDALGO: Difference between revisions
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*{{TAG|MDALGO}}=11 | *{{TAG|MDALGO}}=11 | ||
:[[Metadynamics]] with | :[[Metadynamics]] with Andersen thermostat.<ref name="Andersen80"/> | ||
*{{TAG|MDALGO}}=21 | *{{TAG|MDALGO}}=21 | ||
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*{{TAG|MDALGO}}=13 | *{{TAG|MDALGO}}=13 | ||
:Up to three user-defined atomic subsystems coupled with independent | :Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.<ref name="Andersen80"/> | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 11:19, 10 April 2014
MDALGO = 0 | 1 | 2 | 3 | 11 | 21 | 13
Default: MDALGO = 0
Description: MDALGO specifies the molecular dynamics simulation protocol (in case IBRION=0 and VASP was compiled with -Dtbdyn).
- MDALGO=0
- MDALGO=1
- Andersen thermostat.[1]
- MDALGO=2
- MDALGO=3
- MDALGO=11
- Metadynamics with Andersen thermostat.[1]
- MDALGO=21
- Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).
- MDALGO=13
- Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.[1]
Related Tags and Sections
IBRION, ISIF, SMASS, ANDERSON_PROB, RANDOM_SEED, LBLUEOUT, SHAKETOL, SHAKEMAXITER, HILLS_H, HILLS_W, HILLS_BIN, INCREM, STATUS, VALUE_MIN, VALUE_MAX, LANGEVIN_GAMMA, LANGEVIN_GAMMA_L, PMASS