<div dir="auto">No no...<div dir="auto">It was before position</div><div dir="auto">Apparently, all the cards are getting ignored</div><div dir="auto">I've attached the input and output files.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?<br><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <<a href="mailto:yuvamb16@gmail.com" target="_blank" rel="noreferrer">yuvamb16@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hey,<div>I am running my vc-relax calculation on google colab through cuda compiled QE and it is showing error like - </div><div><span style="color:rgb(33,33,33);font-family:monospace;font-size:14px;white-space:pre-wrap">
     Serial multi-threaded version, running on    1 processor cores
     Fft bands division:     nmany     =       1
     Reading input from <a href="http://espresso.opt.in" rel="noreferrer noreferrer" target="_blank">espresso.opt.in</a>
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored
 ignored

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine card_atomic_positions (2):
     ATOMIC_SPECIES must be present before
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Warning: ieee_inexact is signaling
    1</span>  <br></div><div><br></div><div>I tried some other calculations and a relax calc of lesser atoms (23 atoms) also give same error but scf cal of 2 Si atoms works successfully.</div><div><br></div><div>Please, someone, help</div><div>Regards Yuvam</div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>