On Sun, Nov 29, 2020 at 9:26 AM lisenzhiboda <lisenzhibo...@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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
