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<p style="margin-top:0; margin-bottom:0">Dear QE users,</p>
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<p style="margin-top:0; margin-bottom:0">I want to use the cp.x to simulate the gas molecules desorb from surface at given temperature and pressure.</p>
<p style="margin-top:0; margin-bottom:0">I set the temperature at 300 by </p>
<div> ion_dynamics='verlet',</div>
<div> ion_temperature='nose',</div>
<div> tempw=300, </div>
this is ok.
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But when I set the pressure, it will stop with any error.</div>
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<span> </span></div>
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<span>tabps= .true. ,</span><br>
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<div>/</div>
<div>&PRESS_AI</div>
<div>abivol=.true. ,</div>
<div>P_ext = 0.01,</div>
<div>/</div>
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P.s. I use 5.3 version </div>
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Thanks.</div>
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Clarence</div>
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City University of Hong Kong</div>
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