<p style="margin: 0px; padding: 0px;">got the point.... thanks, Lorenzo!<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">By the way, to complete my post, I would like to understand where is the source of my error....</p><p style="margin: 0px; padding: 0px;">I am trying to calculate the atomization energy for C....I always get a value (11.14 eV/atom) well above the experimental one (7.37 eV/atom) and also above other values still calculated at PBE level.</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">I have tried "adjusting" all the possible parameters (cutoff, vacuum, kpoint sampling), but at the end I am not able to further reduce such value.</p><p style="margin: 0px; padding: 0px;">Has anybody any suggestion for me? The pseudo I use has 2e in 2s and 1.5e in 2p.</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Here I attach the two input files for the bulk (8atoms) calculation and for the single atom calculation.</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Any hint is very appreciated<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">BULK_8 ATOM CELL<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"> calculation = 'vc-relax',<br> restart_mode='from_scratch',<br> pseudo_dir = './'<br> nstep=300<br> outdir='./',<br> prefix='Carbon',<br> tprnfor = .true.,<br> tstress = .true.,<br> wf_collect=.true.,<br>/<br>&system<br> ibrav= 1, celldm(1) = 6.740274656<br> nat= 8, ntyp= 1, nspin=2,<br> ecutwfc = 80., occupations='smearing',<br> degauss=0.01, smearing='gaussian', starting_magnetization(1)=1<br>/<br>&electrons<br>diagonalization='david'<br>mixing_mode = 'plain'<br>mixing_beta = 0.7<br>conv_thr = 1.0d-6<br>/<br>&IONS<br>ion_dynamics='bfgs'<br>trust_radius_min=1.D-7<br>/<br>&CELL<br> cell_dynamics='bfgs'<br>/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-mt_gipaw.UPF<br>ATOMIC_POSITIONS (crystal)<br> C 0.00000 0.00000 0.00000<br> C 0.25000 0.25000 0.25000<br> C 0.00000 0.50000 0.50000<br> C 0.25000 0.75000 0.75000<br> C 0.50000 0.00000 0.50000<br> C 0.75000 0.25000 0.75000<br> C 0.50000 0.50000 0.00000<br> C 0.75000 0.75000 0.25000<br>K_POINTS (automatic)<br>9 9 9 0 0 0<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">AND the ATOMIC CASE</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">&control<br> calculation = 'scf',<br> restart_mode='from_scratch',<br> pseudo_dir = './'<br> outdir='./',<br> prefix='Carbon.1atom',<br> wf_collect=.true.,<br>/<br>&system<br> ibrav= 1, celldm(1) = 18.,<br> nat= 1, ntyp= 1, nspin=2,<br> ecutwfc = 80., occupations='smearing', nosym=.true.,<br> degauss=0.01, smearing='gaussian',<br>/<br>&electrons<br>diagonalization='david'<br>mixing_mode = 'plain'<br>mixing_beta = 0.7<br>conv_thr = 1.0d-6<br>/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-mt_gipaw.UPF<br>ATOMIC_POSITIONS (crystal)<br> C 0.50000 0.50000 0.50000<br>K_POINTS (automatic)<br>1 1 1 0 0 0<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Thanks in advance!</p><p style="margin: 0px; padding: 0px;">G<br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><blockquote>
----Messaggio originale----<br>
Da: lorenzo.paulatto@impmc.upmc.fr<br>
Data: 31/05/2012 11.37<br>
A: "giacsport@libero.it"<giacsport@libero.it>, "PWSCF Forum"<pw_forum@pwscf.org><br>
Ogg: Re: [Pw_forum] NOSYM tag<br>
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<br><br><div class="gmail_quote">On Thu, May 31, 2012 at 11:17 AM, <a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it">giacsport@libero.it</a> <span dir="ltr"><<a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it" target="_blank">giacsport@libero.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex" mce_style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> nosym= 'true',<br>
</blockquote><div> </div><div>Dear Giacomo,</div><div>nosym=.true. is not the same as nosym='true'</div></div><div><br></div><div><br></div><div>best regards<br clear="all"><div><br></div>-- <br><div>Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6</div>
<div>phone: +33 (0)1 44275 084 / skype: paulatz</div><div>www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" mce_href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br mce_bogus="1"></div><div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div>
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