[Octopus-users] When MoveIons=vel_verlet

[Motohiko Tanaka]

Dear Xavier,

   Also I have checked whether GS calculation during 
Time Propagation works for MoveIons = vel_verlet
in the periodic system.

   The following error messages tell me that st%zpsi, etc 
are deallocated at the end of scf_run() before returning to
check_point() contained in td_run(). But, I guess these
deallocated variables are again used in td_run()....

If I comment out the deallocating routines, then the code
returns to td_run() successfully....

Motohiko
 
--------------------------------------
Info: Loading restart information

********************* Time-Dependent Simulation **********************
  Iter           Time        Energy     Elapsed Time
**********************************************************************

      1       0.005000           NaN       301.006
      2       0.010000           NaN       157.089
      3       0.015000           NaN       166.370

****************** Recalculating the ground state. *******************
Info: Loading restart information
Info: Setting up Hamiltonian.
Info: SCF using complex wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
Input: [TypeOfMixing = broyden]
Input: [Eigensolver = cg]
Input: [Preconditioner = pre_filter]
Info: Preconditioner
      Total throughput (MFlops) real =   17359 complex =   32163
Info: Starting SCF iteration
Elapsed time for SCF step :        251.87
**********************************************************************

Info: SCF converged in    1 iterations

Assertion "gs_allocated" failed in line   699 in file "restart.F90"Info: Loading restart information
Assertion "gs_allocated" failed iAssertion "gs_allocated" failed in line   699 in file "restart.F90"
FORTRAN STOP