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<p class="MsoNormal">Here are the systems which worked attached above.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">In monoclinic system c-unique the z axis should be an axis of order 2,<o:p></o:p></p>
<p class="MsoNormal">or the xy plane should be a mirror plane or both. I do not known in<o:p></o:p></p>
<p class="MsoNormal">which case you are but if none of the above is true thermo_pw says that<o:p></o:p></p>
<p class="MsoNormal">the lattice should be triclinic.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><b>Just to be clear, the c lattice vector z component should be at least 100 times larger?<o:p></o:p></b></p>
<p class="MsoNormal"><b>Also what do you mean of mirror plane? Could u kindly elaborate on that?<o:p></o:p></b></p>
<p class="MsoNormal"><b>Monoclinic means a b c are not equal vectors and gamma has an angle different from 90.<o:p></o:p></b></p>
<p class="MsoNormal"><b><o:p> </o:p></b></p>
<p class="MsoNormal"><i>In my 2<sup>nd</sup> comment I was not asking a question, I was saying the reason I believe my answer was correct is because based on the theory one of the high symmetry points should be Y in the form (0,y,0) found in 233 and 769 but
not in 158.<o:p></o:p></i></p>
<p class="MsoNormal"><b><o:p> </o:p></b></p>
<p class="MsoNormal"><i>I do not understand why it should be ibrav =14? Any thoughts on that?<o:p></o:p></i></p>
<p class="MsoNormal"><i><o:p> </o:p></i></p>
<p class="MsoNormal"><i>Also if I change my k points from 10 10 1 to 40 40 1 or 20 40 1 should that matter?<o:p></o:p></i></p>
<p class="MsoNormal"><i><o:p> </o:p></i></p>
<p class="MsoNormal"><i>Thank you and looking forward to your reply.<o:p></o:p></i></p>
<p class="MsoNormal"><i>EL-abed<o:p></o:p></i></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">
<span style="font-size:12.0pt;font-family:"Times New Roman",serif">El-abed Haidar</span><span style="font-size:14.0pt;font-family:"Times New Roman",serif">
</span><span style="font-size:10.0pt;font-family:"Times New Roman",serif">| <span style="color:#333333">Doctor of Philosophy</span> (Science)</span><br>
<span style="font-size:10.0pt;font-family:"Times New Roman",serif"> <span style="color:#333333">Condensed Matter Theory (CMT) Group</span>| School of Physics</span><br>
<span style="font-size:10.0pt;font-family:"Times New Roman",serif"> THE UNIVERSITY OF SYDNEY | NSW | 2006</span><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b>From: </b><a href="mailto:thermo_pw-forum-request@lists.quantum-espresso.org">thermo_pw-forum-request@lists.quantum-espresso.org</a><br>
<b>Sent: </b>Thursday, 20 August 2020 8:00 PM<br>
<b>To: </b><a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a><br>
<b>Subject: </b>Thermo_pw-forum Digest, Vol 3, Issue 7</p>
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Today's Topics:<br>
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1. Re: Asking about K path in ibrav =12 (Andrea Dal Corso)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 20 Aug 2020 09:58:27 +0200<br>
From: Andrea Dal Corso <dalcorso@sissa.it><br>
To: thermo_pw-forum@lists.quantum-espresso.org<br>
Subject: Re: [Thermo_pw-forum] Asking about K path in ibrav =12<br>
Message-ID: <44759bb30344cbde9850e63d873dbda50d27bd95.camel@sissa.it><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Thu, 2020-08-20 at 01:57 +0000, El-abed Haidar wrote:<br>
> Good evening,<br>
> I am using thermo_pw to find the k path for different<br>
> Phoshporene/Graphene systems. The one I am interested in finding the<br>
> error is from input file 158 with<br>
> a b c alpha beta gamma<br>
> 15.358200 6.596200 20.000000 90.000000 90.000000 -64.560000<br>
> respectively. The input file is shown as follows:<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> &control<br>
> calculation='scf',<br>
> restart_mode='from_scratch',<br>
> prefix='158',<br>
> pseudo_dir = './',<br>
> outdir='./',<br>
> /<br>
> &system<br>
> ibrav = 12,<br>
> celldm(1)=29.022789678,<br>
> celldm(2)= 0.42949043507,<br>
> celldm(3)= 1.30223593911,<br>
> celldm(4)=0.42956567582,<br>
> nat= 58 ,<br>
> ntyp = 2,<br>
> ecutwfc = 40,<br>
> /<br>
> &electrons<br>
> conv_thr = 1.0d-8<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> P 30.9738 P.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> P 0.167102010 0.081897506 0.676797311<br>
> P 0.000300704 0.498706201 0.786501140<br>
> ...<br>
> ...<br>
> ...<br>
> C 0.875829807 0.417128141 0.494995801<br>
> C 0.855779415 0.652255226 0.495002023<br>
> K_POINTS AUTOMATIC<br>
> 10 10 1 0 0 0<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> As far as I understand, all the systems considered are monoclinic c<br>
> based since gamma is the only non 90 degree angle with a b and c<br>
> having different magnitudes. My questions are as follow:<br>
> <br>
> 1. Despite the fact that thermo_pw suggests switching all the<br>
> cases to ibrav 14, I am 100% sure it should be 12. My first question<br>
> is how can I avoid such message shown in 158 out put file? I got the<br>
> same for other systems but the final k path seems to be consistent<br>
> with the theory.<br>
<br>
In monoclinic system c-unique the z axis should be an axis of order 2,<br>
or the xy plane should be a mirror plane or both. I do not known in<br>
which case you are but if none of the above is true thermo_pw says that<br>
the lattice should be triclinic. So the question is why the code does<br>
not find the symmetries you expect? Read the user manual of pw.x for<br>
the possible answers to this question. <br>
<br>
<br>
> 2. What I would expect were shown in other systems unlike 158 and<br>
> I want to know why. The reason I know is simply as you look at the K<br>
> points in the out file, Y component should only have the coordinates<br>
> (0,y,0) which was not the case in 158.<br>
<br>
Do not know. Please provide all coordinates otherwise I cannot check, <br>
but if you have other systems where the coordinates are correct,<br>
probably this is a problem of your input.<br>
<br>
> 3. What is the most proper way to introduce the lattice parameters<br>
> in such run. I tried celldm and a,b,c,cosab but same results.<br>
<br>
The two methods should be equivalent.<br>
<br>
> 4. Would changing the K points have any effect?<br>
> Thank you and looking forward to your thoughts and reply.<br>
> EL-abed<br>
> El-abed Haidar | Doctor of Philosophy (Science)<br>
> Condensed Matter Theory (CMT) Group| School of Physics<br>
> THE UNIVERSITY OF SYDNEY | NSW | 2006<br>
> <br>
> <br>
> <br>
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-- <br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: dalcorso@sissa.it<br>
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<p class="MsoNormal"><o:p> </o:p></p>
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