<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">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" target="_blank" rel="noreferrer">espresso.opt.in</a>
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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     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>
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