<div dir="ltr">Dear Eleni,<div><br></div><div>Did you use ibrav=0? If so, then you need to use   <span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">q_in_band_form=.false.</span>

</div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:"Courier New";font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">q_in_cryst_coord=.true.</span></span></div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:"Courier New";font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></span></div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:"Courier New";font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">You can get the path using Xcrysden</span></span></div><div><span style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><span style="color:rgb(34,34,34);font-family:"Courier New";font-size:14px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></span></div><div><font face="Courier New"><span style="font-size:14px">Best,</span></font></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif">Saif Ullah</font><div><span style="color:rgb(136,136,136);font-size:12.8px">Departamento de Física</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Instituto de Ciências Exatas - ICE</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Universidade Federal de Juiz de Fora - UFJF</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Juiz de Fora - MG - Brazil - CEP 36036-330</span><font face="comic sans ms, sans-serif"><br></font></div><div><font color="#888888" face="comic sans ms, sans-serif"><a href="mailto:sullah@fisica.ufjf.br" target="_blank">sullah@fisica.ufjf.br</a></font></div><div><font color="#888888" face="comic sans ms, sans-serif">Cell# +55 32 9110-7851</font></div><div><font color="#888888" face="comic sans ms, sans-serif"><a href="https://www.researchgate.net/profile/Saif_Ullah41" target="_blank">https://www.researchgate.net/profile/Saif_Ullah41</a><br></font></div></div></div></div>
<br><div class="gmail_quote">On Mon, Feb 19, 2018 at 10:29 AM,  <span dir="ltr"><<a href="mailto:elchatz@auth.gr" target="_blank">elchatz@auth.gr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Thank you Vahid Askarpour.<br>
<br>
I have two questions:<br>
<br>
a) Is there a problem if I don't specify amass?<br>
<br>
b) I have already done this procedure using the following files:<br>
<br>
ph.x:<br>
<span class=""><br>
&inputph<br>
   prefix   = 'Si',<br>
   epsil    = .false.,<br>
   fildyn   = 'diam.dyn',<br>
   ldisp    = .true.<br>
   fildvscf = 'dvscf'<br>
   nq1=6,<br>
   nq2=6,<br>
   nq3=1,<br>
   tr2_ph   =  1.0d-12,<br>
   recover = .true.<br>
  /<br>
<br>
</span>This run ok<br>
<br>
<a href="http://q2r.in" rel="noreferrer" target="_blank">q2r.in</a>:<br>
<br>
  &input<br>
   fildyn='diam.dyn',<br>
   flfrc='Si.rc'<br>
  /<br>
<br>
This run ok<br>
<br>
<a href="http://matdyn.in" rel="noreferrer" target="_blank">matdyn.in</a>:<br>
<br>
  &input<br>
     flfrc='Si.rc',<br>
<span class="">     flfrq='Si.freq',<br>
     q_in_band_form=.true.<br>
  /<br>
</span>  4<br>
  gG 50<br>
   X 50<br>
   M 50<br>
   gG 8<br>
<br>
And I got the following error:<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
      Error in routine find_bz_type (1):<br>
      Wrong ibrav<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
Is it possible that this is because I messed up the names of the<br>
files, or do I need to include explicitly the coordinates of the high<br>
symmetry points?<br>
<br>
<br>
Regards<br>
<br>
Eleni<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
<br>
Quoting Vahid Askarpour <<a href="mailto:vh261281@dal.ca">vh261281@dal.ca</a>>:<br>
<br>
> Once you get all the .dyn files from the ph.x run, use the following<br>
> input to q2r.x to get the force constants:<br>
><br>
>  &input<br>
>    fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’<br>
> /<br>
><br>
> Then use the following input to matdyn.x:<br>
><br>
> &input<br>
>     asr='simple',  amass(1)= 28.0855<br>
>     flfrc=’Si.ifc2', flfrq=’Si.freq', q_in_band_form=.true.<br>
> /<br>
> 6  ! number of high-symmetry points<br>
> 0.0 0.0 0.0 200<br>
> 0.0 0.0 1.0 200<br>
> etc.<br>
><br>
> The coordinates of the high symmetry points should be in cartesian<br>
> coordinates. 200 points will be calculated for each segment. The<br>
> phonon dispersion is in the .gp output file.<br>
><br>
> Cheers,<br>
><br>
> Vahid<br>
><br>
> Vahid Askarpour<br>
> Department of Physics and Atmospheric Science<br>
> Dalhousie University,<br>
> Halifax, NS, Canada<br>
><br>
>> On Feb 19, 2018, at 4:54 AM, <a href="mailto:elchatz@auth.gr">elchatz@auth.gr</a> wrote:<br>
>><br>
>> Hello all,<br>
>><br>
>> I am using ph.x to get the phonon frequencies and dynamical matrices<br>
>> for an epw.x calculation, however, I would like to plot my phonon<br>
>> dispersions from the ph.x calculation for far, as for example is shown<br>
>> in<br>
>><br>
>> <a href="http://epw.org.uk/Documentation/B-dopedDiamond" rel="noreferrer" target="_blank">http://epw.org.uk/<wbr>Documentation/B-dopedDiamond</a><br>
>><br>
>> I am lost as to how I can do that. My ph.x file is as follows,<br>
>><br>
>> &inputph<br>
>>   prefix   = 'Si',<br>
>>   epsil    = .false.,<br>
>>   fildyn   = 'diam.dyn',<br>
>>   ldisp    = .true.<br>
>>   fildvscf = 'dvscf'<br>
>>   nq1=6,<br>
>>   nq2=6,<br>
>>   nq3=1,<br>
>>   tr2_ph   =  1.0d-12,<br>
>>   recover = .true.<br>
>>  /<br>
>><br>
>> Do I need to use q2r.x and matdyn.x to the files for plotting?<br>
>><br>
>><br>
>> Thank you<br>
>><br>
>><br>
>><br>
>> --<br>
>> Dr. Eleni Chatzikyriakou<br>
>> Computational Physics lab<br>
>> Aristotle University of Thessaloniki<br>
>> <a href="mailto:elchatz@auth.gr">elchatz@auth.gr</a> - tel:<a href="tel:%2B30%202310%20998109" value="+302310998109">+30 2310 998109</a><br>
>><br>
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><br>
><br>
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<br>
<br>
<br>
--<br>
Dr. Eleni Chatzikyriakou<br>
Computational Physics lab<br>
Aristotle University of Thessaloniki<br>
<a href="mailto:elchatz@auth.gr">elchatz@auth.gr</a> - tel:<a href="tel:%2B30%202310%20998109" value="+302310998109">+30 2310 998109</a><br>
<br>
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