STOPCAR: Difference between revisions
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LSTOP = .TRUE. | LSTOP = .TRUE. | ||
then VASP stops at the next ionic step. On the other hand, if the {{TAG|STOPCAR}} file contains the line | |||
LABORT = .TRUE. | LABORT = .TRUE. | ||
Revision as of 03:14, 23 April 2021
Using the STOPCAR file it is possible to stop VASP during the program execution. If the STOPCAR file contains the line
LSTOP = .TRUE.
then VASP stops at the next ionic step. On the other hand, if the STOPCAR file contains the line
LABORT = .TRUE.
VASP stops at the next electronic step, i.e. WAVECAR and CHGCAR might contain non converged results.
If possible use the first option.