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<p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><a name="OLE_LINK13"></a><a name="OLE_LINK12"><span lang="EN-US">I
am trying to run a phonon calculation of a monoclinic lattice whose beta angle
is not equal to 90 degree using QE 5.1.1 on Ubuntu linux 14.04 64-bit . According to the definition of ibrav index in
your website, I should assign ibrav=-12 to this lattice. </span></a><span lang="EN-US">After a ‘scf’ calculation, I started a phonon calculation. I found in the output
file bravais-lattice index was automatically changed to 0 by ph.x. <o:p></o:p></span></p>
<p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><span lang="EN-US">I
tried to insert the “uniqueb = .ture.” in SYSTEM. Nothing was improved. Could anyone can help me?<o:p></o:p></span></p>
<p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><span style="line-height: 115%; background-color: window;">My pw.x inpufile:</span></p><p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><span style="font-family: 'Calibri, sans-serif'; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"> &control<br> title = 'test' ,<br> calculation = 'scf' ,<br> outdir = '/home/calc/pwscf_calc/ibrav-12' ,<br> wfcdir = '/home/calc/pwscf_calc/ibrav-12' ,<br> pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,<br> prefix = 'test' ,<br> /<br> &system <br> ibrav =-12,<br> celldm(1) =10.0, <br> celldm(2) = 1.5,<br> celldm(3) = 2.0,<br> celldm(5) = 0.1,<br> nat=2, ntyp=1,<br> ecutwfc = 25.0 ,<br> /<br> &electrons<br> /<br>ATOMIC_SPECIES<br> H 1.0008 H.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br> H 0.00 0.00 -0.35 <br> H 0.00 0.00 0.35<br>K_POINTS {automatic}<br> 2 2 2 1 1 1</span></p><p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><span style="font-family: 'Calibri, sans-serif'; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></p><p class="MsoNormal" style="margin: 0cm 0cm 10pt; line-height: 115%; font-family: Calibri, sans-serif;"><span style="font-family: 'Calibri, sans-serif'; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">My ph.x input file:</span></p>
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<div><span segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><font face="\Calibri, sans-serif\"> normal modes for test<br> &inputph<br> prefix='test',<br> epsil=.true.,<br> fildyn='dmat.test',<br> tr2_ph=1.0d-14,<br> outdir='/home/calc/pwscf_calc/ibrav-12'<br> /<br>0.0 0.0 0.0</font></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="">Best Regards,</span></div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="margin: 10px; font-family: verdana; font-size: 15px;"><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/35271</span></div></span></div>
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