<div dir="ltr">Dear Filippo,<div>here is my input. The pseudopotentials were taken from the QE web site.</div><div>Thanks a lot,</div><div>Mauro.</div><div><br></div><div><div>&control</div><div> calculation='scf',</div><div> pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",</div><div> prefix='mnfepo4_1</div><div> outdir='/dati/temp'</div><div> wf_collect=.false.,</div><div> disk_io='none',</div><div> /</div><div> &system</div><div> ibrav=8, nat=25, ntyp=5, celldm(1)=18.978045, celldm(2)=0.602742, celldm(3)=0.486729,</div><div> ecutwfc=40, ecutrho=400, nbnd=130, occupations='smearing', smearing='mv', degauss=0.05, nspin=2, starting_magnetization(2)=0.9,starting_magnetization(3)=0.9,</div><div> lda_plus_u=.true., Hubbard_U(2)=4.0, Hubbard_U(3)=4.65</div><div> /</div><div> &electrons</div><div> conv_thr=1.0d-8, electron_maxstep=50, mixing_beta=0.5</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> Li 6.941 Li.pbe-s-van_ak.UPF</div><div> Fe 55.847 Fe.pbe-sp-van_ak.UPF</div><div> Mn 54.93805 Mn.pbe-sp-van_mit.UPF</div><div> P 30.9737 P.pbe-van_ak.UPF</div><div> O 15.9994 O.pbe-van_ak.UPF</div><div><br></div><div>ATOMIC_POSITIONS {crystal}</div><div>Li 0.011714884 0.004472434 -0.024545821</div><div>Mn 0.291073054 0.250627093 0.928420892</div><div>P 0.096280513 0.248082812 0.414515324</div><div>O 0.115708813 0.234408200 0.729328117</div><div>O 0.449735785 0.249957063 0.155626776</div><div>O 0.157014491 0.041950635 0.257929771</div><div>Mn 0.217455748 0.745809344 0.446944423</div><div>P 0.400470300 0.750262210 0.921222859</div><div>O 0.381424021 0.751464149 0.233831394</div><div>O 0.050330564 0.752255427 0.673657326</div><div>O 0.327892674 0.947176288 0.772123526</div><div>Fe 0.719735938 0.748512989 0.042989479</div><div>P 0.901703380 0.751061418 0.588426159</div><div>O 0.884654442 0.761374968 0.275971710</div><div>O 0.550984848 0.751076232 0.860083867</div><div>O 0.823286457 0.555269368 0.725379629</div><div>Fe 0.771849317 0.255290983 0.531564498</div><div>P 0.598835266 0.249249083 0.083124089</div><div>O 0.620490878 0.248052066 0.773573646</div><div>O 0.945637682 0.250712362 0.347766415</div><div>O 0.673194777 0.449751339 0.229330047</div><div>O 0.836488870 0.955484486 0.746048662</div><div>O 0.673339546 0.051571085 0.232722251</div><div>O 0.172138979 0.444091966 0.279774716</div><div>O 0.328558777 0.552035999 0.774190246</div><div><br></div><div>K_POINTS {automatic}</div><div>2 4 8 1 1 1</div></div><div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2014-09-16 15:43 GMT+02:00 Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Mauro,<br>
<span class=""><br>
On Sep 15, 2014, at 3:39 PM, Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@gmail.com</a>> wrote:<br>
> I'm using the serial version with OMP_NUM_THREADS=8 and my input has nspin=2.<br>
<br>
</span>the problem you see is probably related to nspin=2. I had in the past people with issues related to this. Can you sent me your input case and your pseudo-potential so I can try to reproduce your problem on a machine locally?<br>
<br>
Thanks<br>
<div class="HOEnZb"><div class="h5">F<br>
<br>
--<br>
Mr. Filippo SPIGA, M.Sc.<br>
<a href="http://filippospiga.info" target="_blank">http://filippospiga.info</a> ~ skype: filippo.spiga<br>
<br>
«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert<br>
<br>
*****<br>
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."<br>
<br>
<br>
</div></div></blockquote></div><br></div>