<div dir="ltr">hello <div><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px">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="word-wrap:break-word;margin-top:0px;margin-bottom:0px"><pre style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><br></pre><pre style="word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font color="#000000" face="courier, courier new, monospace"><span style="font-size:14px;line-height:19.6px;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="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="line-height:19.6px"> I am getting the following error:</span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><span style="line-height:19.6px"><br></span></pre><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><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">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">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 class="gmail_signature"><br></div><div class="gmail_signature"><pre style="font-family:courier,'courier new',monospace;font-size:14px;white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.6px"><br class="">
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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