<div>Dear All</div>
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<div>I met with a problem when I am trying to relax the geometry of MgO (001) slab, the error message occured:</div>
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<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from  system_checkin      : error #         1<br>      ecutwfc out of range<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div>Therefore pw.x didn't work. But the test of the examples reported no problem. I cannot figure out what's wrong with it, could anybody help me? Thanks in advance.</div>
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<div>This is my input file:</div>
<div>&CONTROL<br> calculation = "relax" ,<br> pseudo_dir = "/home/blade/jamesli/source/pwscf/espresso-4.0.3/pseudo" ,<br> outdir = "/home/blade/temp-pwscf" ,<br> etot_conv_thr = 1.D-4 ,<br>
 forc_conv_thr = 1.D-3 ,<br> nstep = 200 ,<br>/<br>&SYSTEM<br> ibrav = 6 ,<br> A = 4.2112 ,<br> B = 4.2112 ,<br> C = 17.1056 ,<br> cosAB = 0 ,<br> cosBC = 0 ,<br> cosAC = 0 ,<br> nat = 8,<br> ntyp = 2,<br> occupations = "tetrahedra" ,<br>
 nspin = 2 ,<br>/<br>&ELECTRONS<br> electron_maxstep = 100,<br> conv_thr = 1.D-6 ,<br>/</div>
<div>ATOMIC_SPECIES<br>Mg  24.3050   Mg.pw91-np-van.UPF<br>O   15.9994   O.pw91-van_ak.UPF</div>
<div>ATOMIC_POSITIONS<br>Mg    0.00000   0.50000   0.12309 1 1 1<br>Mg    0.00000   0.00000   0.00000 0 0 0<br>Mg    0.50000   0.50000   0.00000 0 0 0<br>Mg    0.50000   0.00000   0.12309 1 1 1<br>O     0.50000   0.00000   0.00000 0 0 0<br>
O     0.50000   0.50000   0.12309 1 1 1<br>O     0.00000   0.00000   0.12309 1 1 1<br>O     0.00000   0.50000   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>  or<br>2. <a href="mailto:jameslibd@gmail.com">jameslibd@gmail.com</a><br><br>==============================================<br>
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