<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1430631108637_25281" dir="ltr">Hi <span style="" class="" id="yui_3_16_0_1_1430631108637_26152">liyincumt</span></div><div>It maybe I see your output file</div><div>thankyou<br></div><br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, April 29, 2015 4:33 PM, "liyincumt@gmail.com" <liyincumt@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv1916218091"><style>#yiv1916218091 body {line-height:1.5;}#yiv1916218091 p {margin-top:0px;margin-bottom:0px;}#yiv1916218091 body {font-family:'Segoe UI';color:rgb(0, 0, 0);line-height:1.5;}</style><div>
<div style=""><span></span>Hi, QE developers!</div><div style=""><br></div><div style="">
<div class="yiv1916218091MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-family:Calibri, sans-serif;"><a href="" rel="nofollow" name="OLE_LINK13"></a><a href="" rel="nofollow" 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. </span></div>
<div class="yiv1916218091MsoNormal" 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?</span></div>
<div class="yiv1916218091MsoNormal" 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></div><div class="yiv1916218091MsoNormal" 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);"> &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></div><div class="yiv1916218091MsoNormal" 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);"><br></span></div><div class="yiv1916218091MsoNormal" 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);">My ph.x input file:</span></div>
</div>
<div><span><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=""><br></span></div><div><span style="">Best Regards,</span></div><hr style="width:210px;height:1px;" align="left" color="#b5c4df" size="1">
<div><span><div style="margin:10px;font-family:verdana;font-size:15px;"><span style="color:rgb(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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