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<p class="MsoNormal">Good evening,<o:p></o:p></p>
<p class="MsoNormal">I am using thermo_pw to find the k path for different Phoshporene/Graphene systems. The one I am interested in finding the error is from input file 158 with
<o:p></o:p></p>
<p class="MsoNormal">a b c alpha beta gamma 15.358200 6.596200 20.000000 90.000000 90.000000 -64.560000 respectively. The input file is shown as follows:<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal">&control<o:p></o:p></p>
<p class="MsoNormal"> calculation='scf',<o:p></o:p></p>
<p class="MsoNormal"> restart_mode='from_scratch',<o:p></o:p></p>
<p class="MsoNormal"> prefix='158',<o:p></o:p></p>
<p class="MsoNormal"> pseudo_dir = './',<o:p></o:p></p>
<p class="MsoNormal"> outdir='./',<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal">&system <o:p></o:p></p>
<p class="MsoNormal"> ibrav = 12,<o:p></o:p></p>
<p class="MsoNormal"> celldm(1)=29.022789678,<o:p></o:p></p>
<p class="MsoNormal"> celldm(2)= 0.42949043507,<o:p></o:p></p>
<p class="MsoNormal"> celldm(3)= 1.30223593911,<o:p></o:p></p>
<p class="MsoNormal"> celldm(4)=0.42956567582,<o:p></o:p></p>
<p class="MsoNormal"> nat= 58 ,<o:p></o:p></p>
<p class="MsoNormal"> ntyp = 2,<o:p></o:p></p>
<p class="MsoNormal"> ecutwfc = 40,<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal">&electrons<o:p></o:p></p>
<p class="MsoNormal"> conv_thr = 1.0d-8<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal">ATOMIC_SPECIES<o:p></o:p></p>
<p class="MsoNormal">C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<o:p></o:p></p>
<p class="MsoNormal">P 30.9738 P.rel-pbe-n-kjpaw_psl.1.0.0.UPF<o:p></o:p></p>
<p class="MsoNormal">ATOMIC_POSITIONS crystal<o:p></o:p></p>
<p class="MsoNormal">P 0.167102010 0.081897506 0.676797311<o:p></o:p></p>
<p class="MsoNormal">P 0.000300704 0.498706201 0.786501140<o:p></o:p></p>
<p class="MsoNormal">...<o:p></o:p></p>
<p class="MsoNormal">...<o:p></o:p></p>
<p class="MsoNormal">...<o:p></o:p></p>
<p class="MsoNormal">C 0.875829807 0.417128141 0.494995801<o:p></o:p></p>
<p class="MsoNormal">C 0.855779415 0.652255226 0.495002023<o:p></o:p></p>
<p class="MsoNormal">K_POINTS AUTOMATIC<o:p></o:p></p>
<p class="MsoNormal">10 10 1 0 0 0<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal">As far as I understand, all the systems considered are monoclinic c based since gamma is the only non 90 degree angle with a b and c having different magnitudes. My questions are as follow:<o:p></o:p></p>
<ol style="margin-top:0cm" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">Despite the fact that thermo_pw suggests switching all the cases to ibrav 14, I am 100% sure it should be 12. My first question is how can I avoid such message shown in 158 out put
file? I got the same for other systems but the final k path seems to be consistent with the theory.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">What I would expect were shown in other systems unlike 158 and I want to know why. The reason I know is simply as you look at the K points in the out file, Y component should only
have the coordinates (0,y,0) which was not the case in 158.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">What is the most proper way to introduce the lattice parameters in such run. I tried celldm and a,b,c,cosab but same results.
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">Would changing the K points have any effect?<o:p></o:p></li></ol>
<p class="MsoNormal">Thank you and looking forward to your thoughts and reply.<o:p></o:p></p>
<p class="MsoNormal">EL-abed<o:p></o:p></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>
<p class="MsoNormal"><o:p> </o:p></p>
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