ABINIT Discussion Forums

Dear ABINIT Community,

In running test v7#08 with Abinit-7.8.2, files with extensions IMG#_GSR.nc are created but no HIST file is printed. Shouldn't there be a HIST file for restarting with restartxf=-1?

Vahid

Dear Vahid,

Unfortunately, HIST file feature is not compatible with PIMD.
This is not trivial to implement: (cell repliquas have to be managed, the HIST file could be huge, ...
This is under study... and will probably be available soon.

You have to restart your calculations manually, copying the vel and xred/xcart from one output file to an input file.


Marc

Dear Marc,

I will do as you suggested.

Vahid

Thank you Marc, Your suggestion worked.
Vahid

Hi !

for PIMD, be sure to use v7.8.2 or following versions (before 7.8.2 it was incomplete).
Note that for the moment PIMD is available only in the NVT ensemble.
You can use either Langevin thermostat (imgmov 9) ot Nose-Hoover chains (imgmov 13),
with possible coordinate transformations:
- no transformation (primitive): pitransform 0
- normal mode: pitransform 1
- staging: pitransform 2

Gregory