<div dir="ltr">Dear Giuseppe,<div><br></div><div>thank you so much. I was sure that the problem was something really "stupid" and I was not taking enough attention and the output file war not giving any warning. Thank you again</div>
<div><br></div><div style>Vincenzo</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 1, 2013 at 12:55 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Vincenzo<br>
<div class="im"><br>
> ecutwfc = 80.0, ecutrho = 640.0,<br>
<br>
</div>The Hartwigsen-Goedecker-Hutter (hgh) pseudopotentials are norm-conserving ones. The ecutrho value should be automatically fixed at 4*ecutwfc (there<br>
used to be a warning in the pw output). On the other hand, hgh potential are often VERY hard. It seems that this one has 3s and 3p semicore states in<br>
valence. I would not be surprised if it requires an ecutwfc higher than 150 Ry. The poor 80 Ry basis set may be the reason of the complaint which<br>
stops the program.<br>
<br>
HTH<br>
<br>
Giuseppe<br>
<div class="im"><br>
On Monday 01 July 2013 12:26:13 Vincenzo Verdolino wrote:<br>
> Dear,<br>
><br>
> may be my issue is very very stupid and I apologize in advance if that's<br>
> the case. However, I'm facing with errors in electron routine in pw.x<br>
> Here is part of my input file<br>
><br>
> ---------------------------------------------------------------------------<br>
</div>> ------------------------------------ /<br>
<div><div class="h5">> &system<br>
> ibrav= 8, C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0,<br>
> cosBC=0.0,<br>
> nat= 48, ntyp= 2,<br>
> ecutwfc = 80.0, ecutrho = 640.0,<br>
> occupations='smearing', smearing='mv', degauss=0.04,<br>
> nbnd = 800,<br>
> nspin=2,<br>
> starting_magnetization(1)= 0.6<br>
> starting_magnetization(2)= -0.6<br>
> /<br>
> &electrons<br>
> startingwfc='atomic'<br>
> mixing_beta = 0.5<br>
> mixing_mode='local-TF'<br>
> /<br>
> &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> Fe1 1. Fe.blyp-sp-hgh.UPF<br>
> Fe2 1. Fe.blyp-sp-hgh.UPF<br>
> ATOMIC_POSITIONS angstrom<br>
> Fe1 3.518939424 2.026921590 0.000988869<br>
> Fe1 3.518939424 6.080720000 0.000988869<br>
> Fe1 0.007610986 0.000000000 0.001020198<br>
> Fe1 0.007610986 4.053800000 0.001020198<br>
> Fe1 4.689502535 0.000000000 0.822644424<br>
> Fe1 4.689502535 4.053800000 0.822644424<br>
> Fe2 1.177991261 2.026921590 0.832755774<br>
> Fe2 1.177991261 6.080720000 0.832755774<br>
> Fe2 5.860544228 2.026921590 1.648750288<br>
> Fe2 5.860544228 6.080720000 1.648750288<br>
> ...<br>
> ...<br>
> ...<br>
> K_POINTS automatic<br>
> 4 4 1 1 1 1<br>
><br>
> ---------------------------------------------------------------------------<br>
> ---------------------------<br>
><br>
> I never had problems using PP Fe.pz-nd-rrkjus.UPF but I was benchmarking<br>
> several other NORMCONS and ULTRASOFT PP just for comparisons<br>
><br>
> Here is highlights of the output file you might need for give me your<br>
> opinion:<br>
><br>
> ---------------------------------------------------------------------------<br>
> ---------------------------<br>
><br>
> bravais-lattice index = 8<br>
> lattice parameter (alat) = 13.2686 a.u.<br>
> unit-cell volume = 14955.8332 (a.u.)^3<br>
> number of atoms/cell = 48<br>
> number of atomic types = 2<br>
> number of electrons = 768.00<br>
> number of Kohn-Sham states= 800<br>
> kinetic-energy cutoff = 80.0000 Ry<br>
> charge density cutoff = 640.0000 Ry<br>
> convergence threshold = 1.0E-06<br>
> mixing beta = 0.5000<br>
> number of iterations used = 8 local-TF mixing<br>
> Exchange-correlation = BLYP ( 1 3 1 3 0)<br>
> EXX-fraction = 0.00<br>
> nstep = 50<br>
> ...<br>
> ...<br>
> ...<br>
> Starting from uniform charge<br>
> Starting wfc are 0 atomic + 800 random wfc<br>
><br>
> total cpu time spent up to now is 127.1 secs<br>
><br>
> Self-consistent Calculation<br>
><br>
> iteration # 1 ecut= 80.00 Ry beta=0.50<br>
> Davidson diagonalization with overlap<br>
> c_bands: 5 eigenvalues not converged<br>
> c_bands: 5 eigenvalues not converged<br>
> ethr = 1.00E-02, avg # of iterations = 60.0<br>
><br>
> negative rho (up, down): 0.622E+01 0.622E+01<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div></div>> %%%% Error in routine electrons (1):<br>
<div class="im">> charge is wrong<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%<br>
><br>
> stopping ...<br>
> ------------------------------------------------------------<br>
><br>
> Thnak you in advance<br>
><br>
> Vincenzo<br>
<br>
<br>
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Giuseppe Mattioli<br>
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