[CPMD-list] no RESTART file

[Salomon Billeter]

Hi,

with your settings, CPMD should write a RESTART file when convergence or
the maximum time/number of steps are reached, whichever comes first.

By using steepest descent for ions and electrons at the same time, you are
selecting another optimization scheme (the ionic positions are updated
every wavefunction optimization cycle rather than only after convergence of
the wavefunction). Did your job finish normally?

You have three possibilities:

1. Use the very efficient DIIS scheme for electron optimization instead of
steepest descent. This will most likely save you many cycles but can fail
in very rare cases.

2. Keep combined steepest descent scheme and specify
   STORE
     20
(or any other frequency) to write the RESTART file on the fly (in case your
job does not finish normally)

3. Use steepest descent for all degrees of freedom but return to the
conventional scheme which writes the RESTART file each time the
wavefunction is converged. In rgmopt.F, you have to change the line
      IF(TSDP .AND. TSDE) THEN
into
      IF(.FALSE.) THEN
and recompile the code.

I'd try option 1 first.

Best wishes,
Salomon