On Wed, Apr 17, 2019 at 9:29 AM Jibiao Li <[email protected]> wrote:
> Message from routine qes_read:scf_convType:
> error reading convergence_achieved
>
> Error in routine pw_readschemafile (2):
> error output of xsd data file
>
I have no such error. Apparently your data file is corrupted (or your
compiler is bad).
ibrav = 0
> CELL_PARAMETERS alat
> 1.014208839 -0.000000178 0.000000000
> -0.507104574 0.878333623 0.000000000
> 0.000000000 0.000000000 3.052796800
>
This is unrelated, but: it was explained yesterday that using ibrav=0 with
primitive vectors that are not exactly symmetric is a source of trouble,
especially in phonon calculations.
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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