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

[Paolo Giannozzi]

On Sun, Nov 29, 2020 at 9:26 AM lisenzhiboda <lisenzhibodao at 163.com> wrote:


> In* opt1tc1 *I set restart_mode  = "restart" in the input file
>

once again: restart_mode='restart' can be used ONLY to continue an
interrupted calculation.
See also this: https://gitlab.com/QEF/q-e/-/issues/252

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.
>

you have to read the initial charge density as well: startingpot='file', or
else the self-consistency with not-so-good starting charge will spoil
starting good wavefunctions

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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