<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dears QE users</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I have a problem when I try to calculate an infrared using the versions 6.6 and 7.0 of QE.
<div>1.- I used pw.x to optimizar the geometry of a arcille (Montmorillonite)</div>
<div>&control
<div> calculation = 'vc-relax',</div>
<div> restart_mode='from_scratch',</div>
<div> prefix='motmo60'</div>
<div>pseudo_dir = '/SCRATCH/RNM363/cisainz/Alex/PAW',</div>
<div>outdir='/SCRATCH/RNM363/cisainz/Alex/QE6/motPAW/Clays/MONT3x2-311',</div>
<div> title = 'LDH',</div>
<div>nstep = 100000</div>
<div> /</div>
<div> &system</div>
<div> ibrav = 0,</div>
<div> nat = 282,</div>
<div> ntyp = 6,</div>
<div> ecutwfc = 100.0,</div>
<div> ecutrho = 400.0</div>
<div> input_dft = 'PBE'</div>
<div> vdw_corr = 'Grimme-D3'</div>
<div> /</div>
<div> &electrons</div>
<div>electron_maxstep = 1000</div>
<div> /</div>
<div> &ions</div>
<div> /</div>
<div>&cell</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>Mg 24.305 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF</div>
<div>Al 26.982 Al.pbe-nl-kjpaw_psl.1.0.0.UPF</div>
<div>O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div>H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF</div>
<div>Si 28.086 Si.pbe-nl-kjpaw_psl.1.0.0.UPF</div>
<div>Na 22.990 Na.pbe-spnl-kjpaw_psl.1.0.0.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>Mg 0.162427467 0.081007340 -0.001860487</div>
<div>Al 0.331623820 0.329825163 0.001915579</div>
<div>Si 0.232971800 0.494306997 0.241808233</div>
<div>Si 0.067606792 0.245193263 0.239931097</div>
<div>Si 0.239738341 0.161850994 0.238155187</div>
<div>Si 0.070619631 0.410288580 0.243124873</div>
<div>O 0.214121280 0.491187686 0.098617050</div>
<div>O 0.047681103 0.249349535 0.095496143</div>
<div>O 0.236939905 0.161455276 0.094996835</div>
<div>O 0.068436525 0.402119752 0.097641078</div>
<div>O 0.059970391 0.094270696 0.097539486</div>
<div>O 0.232640557 0.338142053 0.088620400</div>
<div>O 0.323921833 0.205959158 0.301642239</div>
<div>O 0.153459472 0.457640034 0.303856489</div>
<div>O 0.245732276 0.079405370 0.295024443</div>
<div>O 0.079208705 0.328694915 0.300127868</div>
<div>O 0.155562021 0.202374568 0.285205216</div>
<div>O 0.320259598 0.450974368 0.288678286</div>
<div>Al 0.166778927 0.412379934 0.000193476</div>
<div>Al 0.332802796 0.162017744 -0.000556166</div>
<div>Si 0.102401917 0.492602177 -0.242478402</div>
<div>Si 0.264636945 0.244110970 -0.237091433</div>
<div>Si 0.092930016 0.330189318 -0.239547683</div>
<div>Si 0.266101019 0.080010289 -0.241300090</div>
<div>O 0.117804244 0.487300577 -0.098459589</div>
<div>O 0.284069791 0.246098356 -0.092754210</div>
<div>O 0.095298352 0.338419698 -0.093885822</div>
<div>O 0.268514867 0.091014445 -0.098312699</div>
<div>O 0.265247580 0.400152752 -0.088216638</div>
<div>...</div>
<div>CELL_PARAMETERS angstrom</div>
<div>15.678820583 -0.000905454 0.017319418</div>
<div>0.049759040 18.110558268 -0.000647501</div>
<div>-1.101165276 -0.391550382 11.228981042</div>
<div>K_POINTS automatic</div>
3 2 1 0 0 0</div>
<div><br>
</div>
2.- After, i used ph.x:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Normal modes
<div>&inputph</div>
<div>tr2_ph = 1e-15,</div>
<div>prefix = 'motmo60', </div>
<div>amass(1) = 15.999 </div>
<div>amass(2) = 1.008</div>
<div>amass(3) = 12.011 </div>
<div>amass(4) = 32.065 </div>
<div>amass(5) = 14.007 </div>
<div>outdir = '/SCRATCH/RNM363/cisainz/Alex/QE6/motPAW/IRs/metho/930472'</div>
<div>epsil = .true.</div>
<div>trans = .true.</div>
<div>asr = .true.</div>
<div>fildyn = 'motmorillonite.dyn'</div>
<div>/</div>
0.0 0.0 0.0<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
and In the output i have the follow error:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<pre style="font-family:courier, "courier new", monospace;font-size:14px;overflow-wrap:break-word;margin:0px;background-color:rgb(255, 255, 255)">Error in routine phq_readin (1):
The phonon code with DFT-D3 not yet available</pre>
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
thanks for your help<br>
</div>
<div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<div></div>
<div></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
--</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<b>Dr. Pérez de la Luz Alexander</b></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<b><span style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255); display:inline!important">Instituto Andaluz de Ciencias de la Tierra (IACT)</span><br style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255); display:inline!important">CSIC - Universidad de Granada</span><br style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255); display:inline!important">Av. de las Palmeras, 4.</span><br style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255); display:inline!important">18100-Armilla, Granada, España</span><br style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255)">
<span style="color:rgb(32,31,30); font-size:15px; font-weight:400; text-align:start; background-color:rgb(255,255,255); display:inline!important">Tel. (0034) 958 23 00 00, ext 190417</span><br>
</b></div>
</div>
</div>
</div>
</body>
</html>