[QE-users] Error in routine latgen (13): wrong celldm(3)

[Lorenzo Paulatto]

Hello Pietro,
could it be related to this closed issue ?
https://gitlab.com/QEF/q-e/-/issues/169

cheers

On 5/16/20 10:24 PM, Mauro Sgroi wrote:
> I forgot to mention that I'm using version 6.5.
> 
> Best regards,
> Mauro.
> 
> Il giorno sab 16 mag 2020 alle ore 22:22 Mauro Sgroi 
> <maurofrancesco.sgroi at gmail.com <mailto:maurofrancesco.sgroi at gmail.com>> 
> ha scritto:
> 
>     Dear Quantum Espresso users,
>     my name is Mauro Sgroi. I work at Centro Ricerche FIAT in Torino.
>     I'm trying to calculate the Raman frequencies for Li2TiS3 with the
>     monoclinic structure.
>     The SCF calculation and the phonon calculations run smoothly but
>     when I try to use dynmat I get the error message "Error in routine
>     latgen (13): wrong celldm(3)"
>     Checking the output of ph.x I found that the celldm parameters are
>     changed with respect to the initial scf calculation (and also the
>     number of atoms in the cell pass from 24 to 30).
>     Could you please help me to solve this problem?
>     Below I'm attaching the input of pw.x, ph.x and the

-- 
Lorenzo Paulatto - Paris