Dear Zeynab,
as in any SIESTA run, you will have to set up the typical restarting
parameters in the fdf file such as
DM.UseSaveDM .true. (during a TranSIESTA run, the .DM values are used
for the density matrix in the buffer (if used)
and electrode regions)
DM.UseSaveXV .true.
etc... In addition, and what really makes a specific TranSIESTA
restarting, you must check that you have the *.TSHS and *.TSDE files
from the previous run in the directory where you are going to restart
TranSIESTA. By the way, TS.SaveHS is true by default, so you should find
the *.TSHS from the previous run unless you set up TS.SaveHS false
previously.
- The *.TSHS file contains the information (e.g.: Hamiltonian matrix
once self consistency is achieved and overlap matrix) necessary for the
scattering region calculation. If both electrodes are identical
structures, the same .*.TSHS can be used to describe both. In general,
however, the electrodes can be different and therefore you will have two
different *.TSHS files; one for the left electrode and and another for
the right electrode.
- The *.TSDE file contains the density matrix for the TranSIESTA
calculations. It is equivalent to the *.DM file for SIESTA (i.e.,
density matrix with periodic boundary conditions in all directions and
no voltage), but the density and energy matrix stored in *.TSDE has open
boundary conditions and bias potential.
best regards,
SIMUNE support team
El 02/07/16 a las 07:08, zeynab mohamad hoseyni escribió:
Dear all,
I would really appreciate if someone kindly answer to my question:
How I can restart a TranSiesta job from the previous run? Is there any
option
that I have to enable in the .fdf file so that continuing a job from
previous job
which has been stopped due to lack of wall-time?
Would be so much thankful to help me on that.
All the Best,
Zeynab
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