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<p><span style="font-size: 12pt;">Dear Quantum Espresso experts,</span><br>
</p>
<p><br>
</p>
<p>I am learning to use CPMD in Quantum Espresso package. I am testing a simple model which is a Fe surface.
<span style="font-size: 12pt;">When I check the output file it says the etot is Infinity. Did i do anything wrong?.</span></p>
<p>Could you please take a look and tell me what the problem is?.</p>
<p><br>
</p>
<p><b>My iutput</b></p>
<p><br>
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<blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;">
<p>nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0</p>
<p>1001 507.517471659800094 0.0 0.00 Infinity Infinity Infinity Infinity 0.0000 0.0000 0.0000 0.0000</p>
<p>1002 873.452781677013945 0.0 0.00 Infinity Infinity Infinity Infinity 0.0000 0.0000 0.0000 0.0000</p>
<p>1003 610.330156312281588 0.0 0.00 Infinity Infinity Infinity Infinity 0.0000 0.0000 0.0000 0.0000</p>
<p></p>
</blockquote>
<p></p>
<p><br>
</p>
<p><b><br>
</b></p>
<p><b>My input</b></p>
<p><br>
</p>
<blockquote style="margin: 0 0 0 40px; border: none; padding: 0px;">
<p>&CONTROL</p>
<p> calculation='cp',</p>
<p> restart_mode = 'restart',</p>
<p> iprint=20, </p>
<p> isave=20,</p>
<p> nstep = 5000,</p>
<p> dt = 5.0</p>
<p> ndr=91,</p>
<p> ndw=92,</p>
<p> outdir=‘/path/Fe110/tmp/',</p>
<p> prefix='Fe',</p>
<p> pseudo_dir=‘/path/pseudo'</p>
<p>/</p>
<p><br>
</p>
<p>&SYSTEM</p>
<p> ibrav = 0,</p>
<p> nat = 76,</p>
<p> ntyp = 1,</p>
<p> ecutwfc=30.0, ecutrho=120.0,</p>
<p>/</p>
<p><br>
</p>
<p>&ELECTRONS</p>
<p> electron_dynamics='damp',</p>
<p> electron_damping=0.2,</p>
<p> ampre=0.01,</p>
<p> emass=400, emass_cutoff=3.,</p>
<p> orthogonalization = 'Gram-Schmidt'</p>
<p>/</p>
<p>&IONS</p>
<p> ion_dynamics='none',</p>
<p> ion_radius(1)=1.0,</p>
<p>/</p>
<p><br>
</p>
<p>ATOMIC_SPECIES</p>
<p>Fe 55.845 Fe.pbe-mt_fhi.UPF</p>
<p><br>
</p>
<p>CELL_PARAMETERS angstrom</p>
<p>5.7330 0.0000 0.0000</p>
<p>0.0000 8.1070 0.0000</p>
<p>0.0000 0.0000 16.215</p>
<p><br>
</p>
<p>ATOMIC_POSITIONS angstrom</p>
<p>Fe 1.433051 0.000000 2.027023</p>
<p>Fe 1.433051 8.107000 2.027023</p>
<p>......................................</p>
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</blockquote>
<p></p>
<div>Best regards</div>
<div>Nam Tran</div>
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