<div>Dear All</div>
<div>&nbsp;</div>
<div>I met with a problem when I am trying to relax the geometry of MgO (001) slab, the error message occured:</div>
<div>&nbsp;</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0<br>&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; system_checkin&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ecutwfc out of range<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div>Therefore pw.x didn&#39;t work. But the test of the examples reported no problem. I cannot figure out what&#39;s wrong with it, could anybody help me? Thanks in advance.</div>
<div>&nbsp;</div>
<div>This is my input file:</div>
<div>&amp;CONTROL<br>&nbsp;calculation = &quot;relax&quot; ,<br>&nbsp;pseudo_dir = &quot;/home/blade/jamesli/source/pwscf/espresso-4.0.3/pseudo&quot; ,<br>&nbsp;outdir = &quot;/home/blade/temp-pwscf&quot; ,<br>&nbsp;etot_conv_thr = 1.D-4 ,<br>
&nbsp;forc_conv_thr = 1.D-3 ,<br>&nbsp;nstep = 200 ,<br>/<br>&amp;SYSTEM<br>&nbsp;ibrav = 6 ,<br>&nbsp;A = 4.2112 ,<br>&nbsp;B = 4.2112 ,<br>&nbsp;C = 17.1056 ,<br>&nbsp;cosAB = 0 ,<br>&nbsp;cosBC = 0 ,<br>&nbsp;cosAC = 0 ,<br>&nbsp;nat = 8,<br>&nbsp;ntyp = 2,<br>&nbsp;occupations = &quot;tetrahedra&quot; ,<br>
&nbsp;nspin = 2 ,<br>/<br>&amp;ELECTRONS<br>&nbsp;electron_maxstep = 100,<br>&nbsp;conv_thr = 1.D-6 ,<br>/</div>
<div>ATOMIC_SPECIES<br>Mg&nbsp; 24.3050&nbsp;&nbsp; Mg.pw91-np-van.UPF<br>O&nbsp;&nbsp; 15.9994&nbsp;&nbsp; O.pw91-van_ak.UPF</div>
<div>ATOMIC_POSITIONS<br>Mg&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.12309 1 1 1<br>Mg&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000 0 0 0<br>Mg&nbsp;&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.00000 0 0 0<br>Mg&nbsp;&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.12309 1 1 1<br>O&nbsp;&nbsp;&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000 0 0 0<br>
O&nbsp;&nbsp;&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.12309 1 1 1<br>O&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.12309 1 1 1<br>O&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.50000&nbsp;&nbsp; 0.00000 0 0 0</div>
<div>K_POINTS {automatic}<br>2 2 1 0 0 0<br></div>
<div><br clear="all"><br>-- <br>Sincerely<br><br>Jiaye Li<br><br><br><br>==============================================<br>Li, Jiaye<br><br>M.S. in designing and developing novel materials<br><br>Research experience: <br>
*ALD precursor. ie. Metal complexes<br>*Surface modification. ie. Indium tin oxide, SiO2<br>*Gas storage and adsorption. ie. Ionic Liquids<br><br>Skills:<br>*ab-initial method, DFT simulation and Force Field simulation<br>
<br>Please contact me at: <br>1. <a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a> &nbsp;or<br>2. <a href="mailto:jameslibd@gmail.com">jameslibd@gmail.com</a><br><br>==============================================<br>
</div>