[QE-users] read errors of phonon calcuations

[Paolo Giannozzi]

On Wed, Apr 17, 2019 at 9:29 AM Jibiao Li <jibiaoli at foxmail.com> 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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