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

Cameron Foss cjfoss at umass.edu
Fri Jul 18 04:09:46 CEST 2014


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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