Dear developers:<div><br><div>There are three trivial slip of example22.</div><div><br></div><div>In the "README" file of example22:</div><div>ONE: "2) make a band structure calculation for Pt (input=<a href="http://pt.band.in">pt.band.in</a>, output=pt.band.out)." </div>
<div>should be "(input=<a href="http://pt.nscf.in">pt.nscf.in</a>, output=pt.nscf.out)."</div><div>TWO:"9) make a self-consistent calculation for Pt in a tetragonal cell with 4 atoms (input=<a href="http://pt.tet4.in">pt.tet4.in</a>, output=pt.tet4.out)."</div>
<div>should be " (input=<a href="http://pt4.in">pt4.in</a>, output=pt4.out)."</div><div><br></div><div>THREE: When I try to open "<a href="http://pt.nscf_ph.in">pt.nscf_ph.in</a>" with PWgui, I get the follow error"syntax error in the input file:expecting keyword ATOMIC SPECIES, but read PHONON instead"</div>
<div>I use espresso4.0.4. But I notice that in espresso4.1, there is not "<a href="http://pt.nscf_ph.in">pt.nscf_ph.in</a>" file any more.</div><div>The "<a href="http://pt.nscf_ph.in">pt.nscf_ph.in</a>" is given below:</div>
<div>"Pt</div><div>Pt</div><div> &control</div><div> calculation = 'phonon'</div><div> restart_mode='from_scratch',</div><div> prefix='Pt',</div><div> pseudo_dir = '/home/raman/espresso-4.0.4/pseudo/',</div>
<div> outdir='/home/raman/tmp/'</div><div> /</div><div> &system</div><div> ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,</div><div> lspinorb=.true.,</div><div> noncolin=.true.,</div><div> starting_magnetization=0.0,</div>
<div> occupations='smearing',</div><div> degauss=0.02,</div><div> smearing='mp',</div><div> ecutwfc =30.0,</div><div> ecutrho =250.0,</div><div> /</div><div> &electrons</div><div> mixing_beta = 0.7,</div>
<div> conv_thr = 1.0d-8</div><div> /</div><div> &phonon</div><div> xqq(1)=1.d0,</div><div> xqq(2)=0.d0,</div><div> xqq(3)=0.d0,</div><div> /</div><div>ATOMIC_SPECIES</div><div>Pt 79.90 Ptrel.RRKJ3.UPF</div><div>
ATOMIC_POSITIONS</div><div>Pt 0.0000000 0.00000000 0.0</div><div>K_POINTS AUTOMATIC</div><div>2 2 2 1 1 1"</div><div><br></div><div><br></div><div>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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