<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div><span style="background-color: rgba(255, 255, 255, 0);">Someone can help me to use correctly crystal_sg and space group number because I found a connectivity problem for CPO-27Zn??<br>Thanks a lot </span><br><br>Inviato da iPhone</div><div><br>Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <<a href="mailto:lorechimica91@hotmail.it">lorechimica91@hotmail.it</a>> ha scritto:<br><br></div><blockquote type="cite"><div><meta http-equiv="content-type" content="text/html; charset=utf-8"><div><br><br>Inviato da iPhone</div><div><br>(Inizio messaggio inoltrato)<br><br></div><blockquote type="cite"><div><b>Da:</b> Lori 91 <<a href="mailto:lorechimica91@hotmail.it">lorechimica91@hotmail.it</a>><br><b>Data:</b> 30 maggio 2016 11:23:46 CEST<br><b>A:</b> Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br><b>Oggetto:</b> <b>Re: [Pw_forum] CPO-27-Zn scf not converge</b><br><br></div></blockquote><blockquote type="cite"><div><span>Someone can help me to use correctly crystal_sg and space group number because I found a connectivity problem for CPO-27Zn??</span><br><span>Thanks a lot </span><br><span></span><br><span>Inviato da iPhone</span><br><span></span><br><blockquote type="cite"><span>Il giorno 30 mag 2016, alle ore 11:02, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> ha scritto:</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>Dear Lorenzo</span><br></blockquote><blockquote type="cite"><span>Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems to me that there is something strange in the structure. I suggest that you </span><br></blockquote><blockquote type="cite"><span>"fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can do it for you) and check the results to be sure that you are calculating </span><br></blockquote><blockquote type="cite"><span>exactly what you want. If pw.x fills the unit cell and write the resulting alat coordinates of all atoms (as usual), then you may directly check them </span><br></blockquote><blockquote type="cite"><span>with xcrysden. You might try to run the job with the full structure and simple "crystal" coordinates. Maybe something goes wrong when the code try to </span><br></blockquote><blockquote type="cite"><span>fill the unit cell in the crystal_sg case. Anyway I suppose that there is no computational gain in using the crystal_sg coordinates ("no free lunch" </span><br></blockquote><blockquote type="cite"><span>:-)).</span><br></blockquote><blockquote type="cite"><span>HTH</span><br></blockquote><blockquote type="cite"><span>Giuseppe</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><blockquote type="cite"><span>On Sunday, May 29, 2016 09:11:49 PM Lorenzo Donà wrote:</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>Dear all can you help me or give me some tips to make scf convergence on this calculation:</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span></span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>&control</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> outdir = './',</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> wf_collect = .true.,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> verbosity= high,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>/</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>&system</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> ibrav= 5,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> a= 25.226, cosab= 0.5, space_group = 148,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> nat= 9, ntyp= 4,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> ecutwfc =15.0,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> occupations='fixed', smearing='gauss',</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> input_dft= PBE,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>/</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>&electrons</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> mixing_mode='plain'</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> diagonalization='david'</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> mixing_beta = 0.01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> conv_thr= 1.0e-4</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> electron_maxstep=500,</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>/</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>ATOMIC_SPECIES</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>Zn 65.409 Zn.pbe-van.UPF</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>C 12.010 C.pbe-van_ak.UPF</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>O 16.00 O.pbe-van_ak.UPF</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>H 1.00 H.pbe-van_ak.UPF</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>ATOMIC_POSITIONS crystal_sg</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span> O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>K_POINTS gamma</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span></span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>Thanks a lot to help me</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span></span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>dearly</span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span></span><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><span>lorenzo</span><br></blockquote></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span>********************************************************</span><br></blockquote><blockquote type="cite"><span>- Article premier - Les hommes naissent et demeurent</span><br></blockquote><blockquote type="cite"><span>libres et égaux en droits. Les distinctions sociales</span><br></blockquote><blockquote type="cite"><span>ne peuvent être fondées que sur l'utilité commune</span><br></blockquote><blockquote type="cite"><span>- Article 2 - Le but de toute association politique</span><br></blockquote><blockquote type="cite"><span>est la conservation des droits naturels et </span><br></blockquote><blockquote type="cite"><span>imprescriptibles de l'homme. Ces droits sont la liberté,</span><br></blockquote><blockquote type="cite"><span>la propriété, la sûreté et la résistance à l'oppression.</span><br></blockquote><blockquote type="cite"><span>********************************************************</span><br></blockquote><blockquote type="cite"><span></span><br></blockquote><blockquote type="cite"><span> Giuseppe Mattioli </span><br></blockquote><blockquote type="cite"><span> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA </span><br></blockquote><blockquote type="cite"><span> v. Salaria Km 29,300 - C.P. 10 </span><br></blockquote><blockquote type="cite"><span> I 00015 - Monterotondo Stazione (RM), Italy </span><br></blockquote><blockquote type="cite"><span> Tel + 39 06 90672342 - Fax +39 06 90672316 </span><br></blockquote><blockquote type="cite"><span> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>></span><br></blockquote><blockquote type="cite"><span> <a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/">http://www.ism.cnr.it/en/staff/giuseppe-mattioli/</a></span><br></blockquote><blockquote type="cite"><span> ResearcherID: F-6308-2012</span><br></blockquote></div></blockquote></div></blockquote></body></html>