[Pw_forum] Problem with ph.x code after a vc-relax scf run

[Duc-Long Nguyen]

Dear Cameron Foss,

The error shows exactly what you should notice: "The phonon code is not 
working after vc-relax"
You should get the output position from your system after vc-relax step, 
run another scf (without vc-relax) , set the ibrav=0 and position the 
vc-relax step.
After that you can run the phonon code.

With best regards
Duc-Long Nguyen
On 7/18/2014 9:09 AM, Cameron Foss wrote:
> Hello all,
>
> I am trying to find the phonon frequencies of silicon under 
> hydrostatic strain. The SCF file runs to completion, however when I 
> run the ph.x code it give an error saying:
> "Error in routine phq_readin (1):
> The phonon code is not working after vc-relax"
>
> Here's the scf input file
> &control
>     calculation='vc-relax'
>     restart_mode='from_scratch',
>     outdir='../../../../OUTPUT/poster/strained',
>     pseudo_dir='../../../../pseudo',
>     prefix='hydro-silicon'
> /
> &system
>     ibrav=2, celldm(1)=10.263, nat=2, ntyp=1,
>     ecutwfc =20.0
> /
> &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
> /
> &ions
>     ion_dynamics='damp'
> /
> &cell
>     cell_dynamics='damp-w',
>     press=35.0,
>     cell_dofree='all'
> /
> ATOMIC_SPECIES
>  Si  28.0855 Si.pz-vbc.UPF
> ATOMIC_POSITIONS
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS
>    10
>     0.1250000  0.1250000  0.1250000   1.00
>     0.1250000  0.1250000  0.3750000   3.00
>     0.1250000  0.1250000  0.6250000   3.00
>     0.1250000  0.1250000  0.8750000   3.00
>     0.1250000  0.3750000  0.3750000   3.00
>     0.1250000  0.3750000  0.6250000   6.00
>     0.1250000  0.3750000  0.8750000   6.00
>     0.1250000  0.6250000  0.6250000   3.00
>     0.3750000  0.3750000  0.3750000   1.00
>     0.3750000  0.3750000  0.6250000   3.00
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> here's the ph input file
>  &inputph
>    tr2_ph=1.0d-14,
>    ldisp=.true.
>    nq1=4, nq2=4, nq3=4,
>    amass(1)= 28.0855,
>    prefix='hydro-silicon'
>    outdir='../../../../OUTPUT/poster/strained'
>    fildyn='hydro-si.dyn'
> /
> %%%%%%%%%%%%%%%%%%%5
>
> and the output of ph.x (minus the general heading information)
>      G-vector sticks info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense smooth      PW
>      Sum         283     283     91                 3143 3143     561
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine phq_readin (1):
>      The phonon code is not working after vc-relax
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> Documentation in the ph.x user guide suggests that there's a problem 
> with my scf run, however, I cannot seem to find the issue. Any help 
> would be greatly appreciated.
>
> Best,
> Cameron Foss
>
>
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