<div dir="ltr"><div><font face="arial,helvetica,sans-serif"><font face="times new roman,serif"><font face="arial,helvetica,sans-serif"><font color="#000000" size="3"><font color="#222222" size="2">Hi, Korichi</font></font></font></font></font></div><div><font face="arial,helvetica,sans-serif"><font face="times new roman,serif"><font face="arial,helvetica,sans-serif"><font color="#000000" size="3"><br></font></font></font></font></div><div><font face="arial,helvetica,sans-serif"><font face="times new roman,serif"><font face="arial,helvetica,sans-serif"><font color="#000000" size="3">I think outdir='/scratch/' could be wrong, are your sure it is not "~/scratch" or some other directory?</font></font></font></font></div><div><font color="#000000" size="3"><br></font></div><div><font color="#000000" size="3">In addtion, please include your affiliation next time when you post new thread.</font></div><div><font color="#000000" size="3"><br></font></div><div><font color="#000000" size="3">Bests</font></div><div><font color="#000000" size="3">Fang</font></div><div><font color="#000000" size="3"><br></font></div><div class="gmail_extra"><br><div class="gmail_quote">2016-05-23 5:30 GMT+09:00 Korichi Khadija <span dir="ltr"><<a href="mailto:kooorichi@gmail.com" target="_blank">kooorichi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">hello <div><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap">I am new to Quantum Espresso and <span style="line-height:19.6px">when I run pw.x of the scrpit below ,</span></pre><pre style="margin-top:0px;margin-bottom:0px"><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap"><br></pre><pre style="margin-top:0px;margin-bottom:0px"><font color="#000000" face="courier, courier new, monospace"><span style="line-height:19.6px;font-size:14px;white-space:pre-wrap">&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo',
outdir='/scratch/'
prefix='lead'
tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp'
/
&system
ibrav = 6,
celldm(1) = 7.5416,
celldm(3) = 0.98655,
nat= 5,
ntyp= 3,
nspin = 2,
starting_magnetization(2)=1.0,
ecutwfc = 37.0,
ecutrho = 370.0
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.1
/
ATOMIC_SPECIES
Sr 87.62 Sr.pw91-nsp-van.UPF
Ru 101.10 Ru.pw91-n-van.UPF
O 16.00 O.pw91-van_ak.UPF
ATOMIC_POSITIONS
Sr 0 0 0
O 0.5 0.5 0
Ru 0.5 0.5 0.494
O 0.5 0 0.494
O 0 0.5 0.494
K_POINTS (automatic)
10 10 10 1 1 1<br></span></font></pre></pre><div><br></div><div>***************************************************************************************</div><div><br></div><div><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap"><span style="line-height:19.6px"> I am getting the following error:</span></pre><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap"><span style="line-height:19.6px"><br></span></pre><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap"><span style="line-height:19.6px"><br></span></pre></div><div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 1 processors</div><div> Waiting for input...</div><div> Reading input from standard input</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine read_namelists (5010):</div><div> reading namelist control</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><pre style="color:rgb(0,0,0);line-height:19.6px;font-family:courier,"courier new",monospace;font-size:14px;margin-top:0px;margin-bottom:0px;white-space:pre-wrap"><br>
Please may someone shed some light on to why this is the case, and if there is anything wrong with my input. ?</pre></div>
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