[QE-developers] Problem to gather phonons with multiple images

[Paolo Giannozzi]

Is it maybe the same problem mentioned here?
   https://gitlab.com/QEF/q-e/-/issues/45
Paolo

On Sun, Jun 28, 2020 at 1:22 PM Antoine Jay <ajay at laas.fr> wrote:

> Dear developers,
> I think there is a problem in the phonon code on several q points when it
> is used with multiple images:
> sometimes, the last q point is separated between the images:
>      Atomic displacements:
>      There are  12 irreducible representations
>      Representation     1      1 modes -A'  To be done
>      Representation     2      1 modes -A'  To be done
>      Representation     3      1 modes -A'  To be done
>      Representation     4      1 modes -A'  Not done in this run
>      Representation     5      1 modes -A'  Not done in this run
>      Representation     6      1 modes -A'  Not done in this run
>      Representation     7      1 modes -A''  Not done in this run
>      Representation     8      1 modes -A''  Not done in this run
>      Representation     9      1 modes -A''  Not done in this run
>      Representation    10      1 modes -A''  Not done in this run
>      Representation    11      1 modes -A''  Not done in this run
>      Representation    12      1 modes -A''  Not done in this run
>
> The programm well stop when the 12 representations are done, but the
> informations are not gathered into the final dyn file. All the dyn files
> are present exept the one corresponding to this q point.
>
> Bellow a script that generate this error.
>
> Regards,
>
>
> Antoine Jay
> LAAS-CNRS
>
>
> # how to run executables
> PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x -ni 2 -nk 6"
> PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x -nk 6"
> name=GaN
>
> # self-consistent calculation
>     cat > $name.scf.in << EOF
>  &control
>     calculation     = 'scf'
>     prefix             = '$name',
>     pseudo_dir     = '$PSEUDO_DIR/',
>     outdir             = '$TMP_DIR/'
>  /
>  &system
>     ibrav              = 4,
>     celldm(1)       = 6.09308327
>     celldm(3)       = 1.62987734
>     nat                 = 4,
>     ntyp               = 2,
>     ecutwfc          = 80.0,
>     nbnd              = 25
>  /
>  &electrons
>     diagonalization = 'david'
>     mixing_mode    = 'plain'
>     mixing_beta      = 0.7
>     conv_thr            = 1.0d-11
>  /
> ATOMIC_SPECIES
> N 14.0067 N.pbe-n-kjpaw_psl.1.0.0.UPF
> Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (crystal)
> Ga            0.0000000000        0.0000000000        0.0000000000    0
> 0   0
> Ga            0.6666666667        0.3333333333        0.5000000000    0
> 0   0
> N             0.0000000000        0.0000000000        0.3762844446    0
> 0   1
> N             0.6666666667        0.3333333333        0.8762844446    0
> 0   1
> K_POINTS {automatic}
> 12 12 12 0 0 0
> EOF
> $PW_COMMAND < GaN.scf.in > GaN.scf.out
>
> # phonon calculation on a (666) uniform grid of q-points
> cat > $name.ph.in << EOF
> phonons of $name
>  &inputph
>   tr2_ph      = 1.0d-14,
>   prefix       = '$name',
>   ldisp         = .true.,
>   nq1          = 6,
>   nq2          = 6,
>   nq3          = 6,
>   amass(1) = 14.0067,
>   amass(2) = 69.723,
>   outdir      = '$TMP_DIR/',
>   fildyn       = '$name.dyn',
>  /
> EOF
> $PH_COMMAND < $name.ph.in > $name.ph.out
>
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-- 
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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