[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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