<div dir="ltr">Dear, I played a little bit with all your hints. Let me paste here the input file I ended up<div><br></div><div>-------------------------------</div><div><br></div><div><div> &control</div><div> pseudo_dir = '/users/verdoliv/espresso/pseudo/IronPseudo/',</div>
<div> outdir='/scratch/rosa/verdoliv/AMMONIA/BLYP/K-BLYP-111/output',</div><div> prefix='K-BLYP-111',</div><div> title='K-BLYP-111',</div><div> calculation='relax',</div><div> ndw = 56,</div>
<div> /</div><div> &system</div><div> ibrav=8, C=9.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0, cosBC=0.0,</div><div> nat=48, ntyp=1,</div><div> ecutwfc=170.0, ecutrho=600.0,</div><div> occupations='smearing', smearing='mv', degauss=0.03,</div>
<div> nbnd=600,</div><div> nspin=2,</div><div> starting_magnetization(1)=0.6,</div><div> /</div><div> &electrons</div><div> mixing_beta = 0.5 ,</div><div> mixing_mode='local-TF',</div><div> /</div>
<div> &IONS</div><div> /</div><div>ATOMIC_SPECIES</div><div> Fe 1. Fe.blyp-sp-hgh.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Fe 2.349511589 0.000000000 1.659410852</div><div>Fe 2.348995034 0.000000000 4.141481374</div>
<div>Fe 1.178522751 2.026921590 3.314738148</div><div>Fe 1.177991261 2.026921590 0.832755774</div><div>Fe 3.518939424 2.026921590 0.000988869</div><div>Fe 4.690002440 0.000000000 3.305178762</div>
<div>Fe 4.689502535 0.000000000 0.822644424</div><div>Fe 5.860544228 2.026921590 1.648750288 </div><div>Fe 5.860061772 2.026921590 4.131397439</div><div>Fe 3.520776646 2.026921590 2.482281387</div>
<div>Fe 0.007610986 0.000000000 0.001020198</div><div>Fe 0.007937803 0.000000000 2.483706264</div><div>Fe 2.349511590 0.000000000 6.624510850</div><div>Fe 2.348995030 0.000000000 9.106581370</div>
<div>Fe 1.178522750 2.026921590 8.279838150</div><div>Fe 1.177991260 2.026921590 5.797855770</div><div>Fe 3.518939420 2.026921590 4.966088870</div><div>Fe 4.690002440 0.000000000 8.270278760</div>
<div>Fe 4.689502530 0.000000000 5.787744420</div><div>Fe 5.860544230 2.026921590 6.613850290</div><div>Fe 5.860061770 2.026921590 9.096497440</div><div>Fe 3.520776650 2.026921590 7.447381390</div>
<div>Fe 0.007610990 0.000000000 4.966120200</div><div>Fe 0.007937800 0.000000000 7.448806260</div><div>Fe<span class="" style="white-space:pre"> </span> 2.349511589 4.053800000 1.659410852</div><div>
Fe<span class="" style="white-space:pre"> </span> 2.348995034 4.053800000 4.141481374</div><div>Fe<span class="" style="white-space:pre"> </span> 1.178522751 6.080720000 3.314738148</div><div>Fe<span class="" style="white-space:pre"> </span> 1.177991261 6.080720000 0.832755774</div>
<div>Fe<span class="" style="white-space:pre"> </span> 3.518939424 6.080720000 0.000988869</div><div>Fe<span class="" style="white-space:pre"> </span> 4.690002440 4.053800000 3.305178762</div><div>Fe<span class="" style="white-space:pre"> </span> 4.689502535 4.053800000 0.822644424</div>
<div>Fe<span class="" style="white-space:pre"> </span> 5.860544228 6.080720000 1.648750288</div><div>Fe<span class="" style="white-space:pre"> </span> 5.860061772 6.080720000 4.131397439</div><div>Fe<span class="" style="white-space:pre"> </span> 3.520776646 6.080720000 2.482281387</div>
<div>Fe<span class="" style="white-space:pre"> </span> 0.007610986 4.053800000 0.001020198</div><div>Fe<span class="" style="white-space:pre"> </span> 0.007937803 4.053800000 2.483706264</div><div>Fe<span class="" style="white-space:pre"> </span> 2.349511590 4.053800000 6.624510850</div>
<div>Fe<span class="" style="white-space:pre"> </span> 2.348995030 4.053800000 9.106581370</div><div>Fe<span class="" style="white-space:pre"> </span> 1.178522750 6.080720000 8.279838150</div><div>Fe<span class="" style="white-space:pre"> </span> 1.177991260 6.080720000 5.797855770</div>
<div>Fe<span class="" style="white-space:pre"> </span> 3.518939420 6.080720000 4.966088870</div><div>Fe<span class="" style="white-space:pre"> </span> 4.690002440 4.053800000 8.270278760</div><div>Fe<span class="" style="white-space:pre"> </span> 4.689502530 4.053800000 5.787744420</div>
<div>Fe<span class="" style="white-space:pre"> </span> 5.860544230 6.080720000 6.613850290</div><div>Fe<span class="" style="white-space:pre"> </span> 5.860061770 6.080720000 9.096497440</div><div>Fe<span class="" style="white-space:pre"> </span> 3.520776650 6.080720000 7.447381390</div>
<div>Fe<span class="" style="white-space:pre"> </span> 0.007610990 4.053800000 4.966120200</div><div>Fe<span class="" style="white-space:pre"> </span> 0.007937800 4.053800000 7.448806260</div><div>K_POINTS automatic</div>
<div> 1 1 1 1 1 1</div><div><br></div><div>---------------------------------------------------------</div></div><div><br></div><div style>SO letls see... It's a bulk systemthe cutof i guess is big enough (the ecut of the density is set to 600...is it still low??) the degauss it's smaller now (0.03)</div>
<div style><br></div><div style><br></div><div style>The output now</div><div style><br></div><div style><div> Initial potential from superposition of free atoms</div><div><br></div><div> Starting from uniform charge</div>
<div> Starting wfc are 0 randomized atomic wfcs</div><div><br></div><div> total cpu time spent up to now is 156.8 secs</div><div><br></div><div> per-process dynamical memory: 68.0 Mb</div><div><br></div>
<div> Self-consistent Calculation</div><div><br></div><div> iteration # 1 ecut= 170.00 Ry beta=0.50</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 8.0</div>
<div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine broyden (1):</div><div> factorization</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div>------------------------------------------------------------------</div><div><br></div><div style>any suggestion??</div><div style><br></div><div style><br></div><div style>Thank you all</div><div style><br></div><div style>
Vincenzo</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 1, 2013 at 7:49 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On 07/01/2013 12:26 PM, Vincenzo Verdolino wrote:<br>
<br>
> Here is part of my input file<br>
<br>
</div>Guess: It could be a combination of smearing set too high with the<br>
number of bands set too low.<br>
<br>
good work<br>
<span class="HOEnZb"><font color="#888888"><br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
phone:<a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084">+33 (0)1 44275 084</a> / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
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