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<p>Hello Punit <br>
</p>
<p>In you are input, in the control section, you are setting
restart_mode variable to "restart", which assumes that you had run
a first calculation and this new one should restart upon the
previous results. For this reason the program tries to read the
the older calculation data from a file written on exit. It might
be that you first calculation terminated too abruptly and before
it had any occasion to print out any restart data, in that case
you have to restart from scratch. <br>
</p>
<p>If this case as well as in the case that this is actually your
starting calculation you should set the restart_mode to
"from_scratch" and everything should work fine. <br>
</p>
<p>You can find clearer info about this at this <a
moz-do-not-send="true"
href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html">link</a>.</p>
<p>best regards - Pietro<br>
</p>
<br>
<div class="moz-cite-prefix">On 16/11/2017 12:27, Punit Kumar wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAEE-XgTZa46v1UgVEqA3Vh2NU-NFXHHY=9smabmhbvMYCZxKyw@mail.gmail.com">
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<div>Hello QE users<br>
<br>
</div>
I have recently started working on quantum espresso. I
have installed QE 6.2 and after installation I have
tried to do structure optimization of bukl Ni crystal
and I have got the following error<br>
<br>
Program PWSCF v.6.2 (svn rev. 13949:13950) starts on
16Nov2017 at 16:20:50 <br>
<br>
This program is part of the open-source Quantum
ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter
21 395502 (2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter
29 465901 (2017);<br>
URL <a href="http://www.quantum-espresso.org"
moz-do-not-send="true">http://www.quantum-espresso.org</a>",
<br>
in publications or presentations arising from this
work. More details at<br>
<a href="http://www.quantum-espresso.org/quote"
moz-do-not-send="true">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 1 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
Waiting for input...<br>
Reading input from standard input<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) =
3<br>
<br>
Atomic positions and unit cell read from directory:<br>
/home/punit/Documents/7th_semester-june17-dec17/QE_examples/ni_fcc.save/<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine pw_readschemafile (1):<br>
xml data file not found<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
</div>
Since I am new to this field, I am not able to figure out
this problem. Any help regarding this error is highly
appreciated. I have also attached my input file.<br>
<br>
</div>
With Regards<br>
</div>
Punit<br>
</div>
IIT Bombay<br>
</div>
<br>
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<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
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