I'm doing isothermal MD (ionmov 13) in abinit. When i restart same calculation using defined variable restartxf -1 , Job restarts successfully, but the atomic coordinates get changed too much. also the next scf step does converge. When i checked the .log file, the found :
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
Using values from history, iteration: 1
Differences between present history and values stored
on the previous history.(Relative difference)
xcart: 0.00000E+00
xred: 0.00000E+00
rprimd: 0.00000E+00
acell: 0.00000E+00
ihist @ write_md_hist 1
mxhist @ write_md_hist 613
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
Using values from history, iteration: 2
Differences between present history and values stored
on the previous history.(Relative difference)
xcart: 0.16979E+00
xred: 0.16979E+00
rprimd: 0.00000E+00
acell: 0.00000E+00
ihist @ write_md_hist 2
mxhist @ write_md_hist 613
OPEN NETCDF FILE
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
Using values from history, iteration: 3
Differences between present history and values stored
on the previous history.(Relative difference)
xcart: 0.20000E+01
xred: 0.20000E+01
rprimd: 0.00000E+00
acell: 0.00000E+00
ihist @ write_md_hist 3
mxhist @ write_md_hist 613
OPEN NETCDF FILEI'm confused about the Differences between present history and values stored
on the previous history of xcart and xred.
One thing more similar job get restart on the other system (computer). Please help me to find out the mistake where i made.
J. Sidhu