[QE-users] Another question about continue a SCF or Optimization(vc-relax) job

[lisenzhiboda]

Hello!
I received the advice by Mr. Robert Stanton that set the startingwfc to "file" to get the wavefunction data to restart work. 
But I still confuse about the restart work's result.
So this time I update an attachment include 3 input and output file. We can see opt1 is a work that ended normally. total energy              =   -3150.31950363 Ry
In opt1tc1 I set restart_mode  = "restart" in the input file and copy ATOMIC_POSITIONS and CELL_PARAMETERS data from opt1 output file's final structure.
maybe it's useless because output file shows:  Atomic positions from file used, from input discarded. Anyway I got total energy              =   -3151.30873579 Ry
in first step.  it's impossible, and something is wrong!
In opt1tc2 I just copy ATOMIC_POSITIONS and CELL_PARAMETERS data from opt1 output file's final structure and set startingwfc      = "file" .
then I got total energy              =   -3150.31950217 Ry . It's normal, but I think the program didn't got the correct wavefunction for initial guess. Because if it does get the correct one, the SCF
would converged in 1~2 step but 45 in this work.
so how to let the program restart with correct structure and wavefunction which get from ended normally job like opt1?
                                                                                                                                                                                                              Thanks for your help!          





 
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