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Dear Zhishuo Huang,<br>
<br>
I remember having a similar problem in the past and the only
solution I found<br>
was to NOT split the calculation on representations. I think that
the code assumes<br>
that the nscf calculation (which needs to be done in order to have
the wave<br>
functions for a certain q point) was already done in the first
representation for<br>
the q point - thus, for every other representation except the first
the nscf<br>
calculation is not done but the code reads the wave functions from
file. And if<br>
there aren't enough wave functions you get problems.<br>
But I'm only guessing - I'm not a PHonon developer.<br>
<br>
Another thing: is your system an insulator or a metal? If it's an
insulator, does it<br>
have a large gap? If the gap is small, certain phonon modes could
lead to an<br>
insulator-metal transition and in this case you should probably try
treating the<br>
system as a metal...<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<br>
<div class="moz-cite-prefix">On 29.03.2018 17:45, Paolo Giannozzi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCs1KxBCRfbVr78b3OF1zG2SVQYuQ_=tsoOaycz_XUCQxQ@mail.gmail.com">
<div dir="ltr"><br>
<div class="gmail_quote">---------- Forwarded message ----------<br>
From: <b class="gmail_sendername">黄志硕</b> <span dir="ltr"><<a
href="mailto:zhishuohuang@gmail.com"
moz-do-not-send="true">zhishuohuang@gmail.com</a>></span><br>
Date: Wed, Mar 28, 2018 at 2:40 PM<br>
Subject: RE: Different output information in phonon
calculation of 'GRID' and'SPLIT'<br>
To: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com"
moz-do-not-send="true">p.giannozzi@gmail.com</a>><br>
<br>
<br>
<div link="blue" vlink="#954F72" lang="EN-US">
<div class="m_3209838389597525457WordSection1">
<p class="MsoNormal">Dear Prof. Paolo Giannozzi,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Thank you all the same for your
response. </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">By the way, could you please tell me
anyone who is following the development or who could
give me any hint on how to make out what’s wrong with my
calculation or the Phon module of the code?<br>
<br>
</p>
<p class="MsoNormal">Best regards</p>
<p class="MsoNormal">Zhishuo Huang</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"> </p>
<div style="border:none;border-top:solid #e1e1e1
1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" style="border:none;padding:0in"><b>From:
</b><a href="mailto:p.giannozzi@gmail.com"
target="_blank" moz-do-not-send="true">Paolo
Giannozzi</a><br>
<b>Sent: </b>Tuesday, March 27, 2018 09:02 PM<br>
<b>To: </b><a href="mailto:zhishuohuang@gmail.com"
target="_blank" moz-do-not-send="true"><span
style="font-family:DengXian" lang="ZH-CN">黄志硕</span></a><br>
<b>Subject: </b>Re: Different output information in
phonon calculation of 'GRID' and'SPLIT'</p>
</div>
<div>
<div class="h5">
<p class="MsoNormal"> </p>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt">It's
not "a few minutes", it may take hours. I am no
longer following the development of the phonon
code, by the way</p>
</div>
<p class="MsoNormal">Paolo</p>
</div>
<div>
<p class="MsoNormal"> </p>
<div>
<p class="MsoNormal">On Tue, Mar 27, 2018 at 12:36
PM, <span style="font-family:DengXian"
lang="ZH-CN">黄志硕</span> <<a
href="mailto:zhishuohuang@gmail.com"
target="_blank" moz-do-not-send="true">zhishuohuang@gmail.com</a>>
wrote:</p>
<blockquote style="border:none;border-left:solid
#cccccc 1.0pt;padding:0in 0in 0in
6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt">
<div>
<div>
<p class="MsoNormal"
style="margin-left:4.8pt">Dear Prof. Paolo
Giannozzi,</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">I am sorry to
bother you through private e-mail, but I
have one problem which I posted on the
PWscf-mail list and there is no reply
about it. I don’t know if I express my
problem properly or I disobeyed some rules
of posting email on the PWscf-mail list,
so I forward to you the e-mail. May I ask
you a few minutes to look into my problem?
I would appreciate it a lot.</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">I am calculating
phonon dispersion using two modes of PH
module of quantum espresso. One mode is to
split total calculation into calculations
of each irreducible q point (SPLIT), while
the other is the GRID calculation as the
demonstrated in the GRID_example, which is
to take all the irreducible
representations into consideration.
However, the output files shows different
information when I use these two method to
calculate phonon frequency with the same
structure and scf input. The main
difference is that in the output of GRID
method there is a warning shown below:</p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> Starting
wfc are 267 atomic wfcs</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 1 -0.12500 0.12500
0.12500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 2 0.37500 -0.37500
0.62500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 3 -0.37500 0.37500
-0.12500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 4 0.12500 -0.12500
0.37500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">?</p>
<p class="MsoNormal"
style="margin-left:4.8pt">?</p>
<p class="MsoNormal"
style="margin-left:4.8pt">?</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 87 -1.12500 -0.37500
-0.37500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Possibly too few
bands at point 88 -0.62500 -0.87500
0.12500</p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt">While there is
no such information in the output file of
SPLIT method. </p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">The input of
GRID method for each irreducible
representation is shown below </p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Phonon of K3C60</p>
<p class="MsoNormal"
style="margin-left:4.8pt">&inputph</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
tr2_ph=1.0d-17,</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
prefix='K3C60',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> ldisp=.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> nq1=2, nq2=2,
nq3=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> start_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> last_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
start_irr=?irr_num?,</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
last_irr=?irr_num?,</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(1)=12</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(2)=39.1</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> outdir='./',</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
fildyn='K3C60.dynG',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> reduce_io =
.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt">/</p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt">And the input of
GRID method after collecting all the
information of each irreducible
representation is </p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Phonon of K3</p>
<p class="MsoNormal"
style="margin-left:4.8pt">&inputph</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
tr2_ph=1.0d-17,</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
prefix='K3C60',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> ldisp=.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> nq1=2, nq2=2,
nq3=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
recover=.true.,</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> start_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> last_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(1)=12</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(2)=39.1</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> outdir='./',</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
fildyn='K3C60.dynG',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> reduce_io =
.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt">/</p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">And the input of
SPLIT method is </p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Phonon of K3C60</p>
<p class="MsoNormal"
style="margin-left:4.8pt">&inputph</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
tr2_ph=1.0d-17,</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
prefix='K3C60',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> ldisp=.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> nq1=2, nq2=2,
nq3=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> start_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> last_q=2</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(1)=12</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> amass(2)=39.1</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> outdir='./',</p>
<p class="MsoNormal"
style="margin-left:4.8pt">
fildyn='K3C60.dynG',</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> reduce_io =
.true.</p>
<p class="MsoNormal"
style="margin-left:4.8pt">/</p>
<p class="MsoNormal"
style="margin-left:4.8pt">##############################<wbr>############################</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">Why is there the
difference information in the output file
for the same structure and scf input? I
will appreciate it if anyone could give me
any information about that.</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="margin-left:4.8pt">Best regards</p>
<p class="MsoNormal"
style="margin-left:4.8pt">Zhishuo Huang</p>
<p class="MsoNormal"
style="margin-left:4.8pt"> </p>
</div>
</div>
</blockquote>
</div>
<p class="MsoNormal"><br>
<br clear="all">
<br>
-- </p>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt">Paolo
Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,<br>
Univ. <a
href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g"
moz-do-not-send="true">Udine, via delle Scienze
208, 33100 Udine, Italy</a><br>
Phone <a href="tel:+39%200432%20558216"
value="+390432558216" target="_blank"
moz-do-not-send="true">+39-0432-558216</a>, fax <a
href="tel:+39%200432%20558222"
value="+390432558222" target="_blank"
moz-do-not-send="true">+39-0432-558222</a></p>
<p class="MsoNormal"> </p>
</div>
</div>
</div>
</div>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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