<br><br><div class="gmail_quote">On Wed, Nov 7, 2012 at 3:10 PM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br><div class="gmail_extra"><br><br><div class="gmail_quote"><div class="im">On Wed, Nov 7, 2012 at 10:36 AM, Shamsu Abubakar <span dir="ltr"><<a href="mailto:say457@yahoo.co.uk" target="_blank">say457@yahoo.co.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div>Dear Q.E Users.</div><div>I'm trying to do nscf calculation for GaAs, but i always recieved an error in my output file that i can't to understand. can someone please help?<br>
</div><div><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">error.<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
Initial potential from superposition of free atoms<br> Check: negative starting charge= -0.011310Initial potential from superposition of free atoms<br> Check: negative starting charge=
-0.011310<br></div></div></div></blockquote><div><br></div></div><div>well, you have doubled output.</div><div>that is suspicious. could it be</div><div>that you are trying to run in parallel</div><div>with a non-parallel executable?</div>
<div><br></div><div>axel.</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from potinit : error # 1<br>
starting and expected charges differ<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> However, below is the input file i used.</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
&CONTROL<br> calculation = 'nscf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/?????/>>>>/espresso-4.1.2/bin/' ,<br>
pseudo_dir = '/home/??????/<<<</espresso-4.1.2/upf_files/' ,<br>
/<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 24,
<br> nat = 2,<br> ntyp = 2,<br> ecutwfc = 30.D0 , ,<br> ecutrho = 120 ,<br></div></div></div></div></div></blockquote></div></div></blockquote>
<div>you can try with not giving the 'ecutrho' flag in system field. If pseudopotential is USPP then put it 8-10 times of ecutwfc and if NCPP no need to set it.<br> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> nelec = 8,<br> /<br> &ELECTRONS<br>
/<br>ATOMIC_SPECIES<br> Ga 69.723 Ga.pw91-n-van.UPF<br> As 74.92160 As.pw91-n-van.UPF <br>ATOMIC_POSITIONS
angstrom<br> Ga 3.476869398 0.000000000 0.000000000<br> As 6.048316602 0.000000000 0.000000000<br><br>K_POINTS automatic<br> 3 3 1 0 0 0 <br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">Any suggestion or help is highly appreciated.</div><span><font color="#888888"><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
Shamsu Abubakar</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">Postgraduate student UPM.<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
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<br clear="all"><div><br></div>-- <br>Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
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Dhanbad, INDIA.<br><br>