<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear Cameron Foss,<br>
<br>
The error shows exactly what you should notice: "The phonon code is
not working after vc-relax"<br>
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.<br>
After that you can run the phonon code.<br>
<br>
With best regards<br>
Duc-Long Nguyen<br>
<div class="moz-cite-prefix">On 7/18/2014 9:09 AM, Cameron Foss
wrote:<br>
</div>
<blockquote
cite="mid:CANUcA0Mb-k0E2J61hFCER+Vvw-H9S0zGFzaBwoVdjdc1wA4Q=Q@mail.gmail.com"
type="cite">
<meta http-equiv="Context-Type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>
<div>Hello all,<br>
<br>
</div>
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: <br>
</div>
"Error in routine phq_readin (1):<br>
<div>The phonon code is not working after vc-relax"<br>
<br>
</div>
<div>Here's the scf input file<br>
&control<br>
calculation='vc-relax'<br>
restart_mode='from_scratch',<br>
outdir='../../../../OUTPUT/poster/strained',<br>
pseudo_dir='../../../../pseudo',<br>
prefix='hydro-silicon'<br>
/<br>
&system<br>
ibrav=2, celldm(1)=10.263, nat=2, ntyp=1,<br>
ecutwfc =20.0<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
/<br>
&ions<br>
ion_dynamics='damp'<br>
/<br>
&cell<br>
cell_dynamics='damp-w',<br>
press=35.0,<br>
cell_dofree='all'<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
K_POINTS<br>
10<br>
0.1250000 0.1250000 0.1250000 1.00<br>
0.1250000 0.1250000 0.3750000 3.00<br>
0.1250000 0.1250000 0.6250000 3.00<br>
0.1250000 0.1250000 0.8750000 3.00<br>
0.1250000 0.3750000 0.3750000 3.00<br>
0.1250000 0.3750000 0.6250000 6.00<br>
0.1250000 0.3750000 0.8750000 6.00<br>
0.1250000 0.6250000 0.6250000 3.00<br>
0.3750000 0.3750000 0.3750000 1.00<br>
0.3750000 0.3750000 0.6250000 3.00<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
</div>
<div>here's the ph input file<br>
&inputph<br>
tr2_ph=1.0d-14,<br>
ldisp=.true.<br>
nq1=4, nq2=4, nq3=4,<br>
amass(1)= 28.0855,<br>
prefix='hydro-silicon'<br>
outdir='../../../../OUTPUT/poster/strained'<br>
fildyn='hydro-si.dyn'<br>
/<br>
%%%%%%%%%%%%%%%%%%%5<br>
<br>
</div>
<div>and the output of ph.x (minus the general heading
information)<br>
G-vector sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Sum 283 283 91 3143
3143 561<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine phq_readin (1):<br>
The phonon code is not working after vc-relax<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
</div>
<div>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.<br>
<br>
</div>
<div>Best,<br>
</div>
<div>Cameron Foss<br>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</body>
</html>