<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Paolo thanks for your replay and to help me <div class="">this is an hexagonal space group there are 54 atoms in the cell and it is correct.</div><div class="">Space group R-3 with 9 atoms in the asymmetric unit cell with this cell parameters for my system:</div><div class=""><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">26.22563 26.22563 6.95529 90.00000 90.00000 120.00000</span></div></div><div class="">But when i open the output with xcrysden for this system i found only atoms without connectivity.</div><div class="">This appears only for system like hexagonal or other system where i must put coasb or cosbc etc…. in the input.</div><div class="">can you tell me where my input is wrong???</div><div class="">this is my input:</div><div class=""><p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">&control</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> wf_collect = .true.,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> verbosity= high,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &system</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> a= 25.226, cosab= 0.5, space_group = 148,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> nat= 9, ntyp= 4,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ecutwfc =15.0,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.07</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> input_dft= PBE,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &electrons</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> mixing_mode='TF'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> diagonalization='cg'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> mixing_beta = 0.1</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> conv_thr= 1.0e-7</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> electron_maxstep=500,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_SPECIES</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Zn 65.409 Zn.pbe-van.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">C 12.010 C.pbe-van_ak.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">O 16.00 O.pbe-van_ak.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">H 1.00 H.pbe-van_ak.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_POSITIONS crystal_sg</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">K_POINTS gamma</span></p><div class=""><br class=""></div></div><div class="">thanks a lot very very to help me.</div><div class="">dearly </div><div class="">lorenzo</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Il giorno 30 mag 2016, alle ore 18:51, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><div class="">You must provide what is needed: the space group number specifies the<br class="">lattice and the allowed atomic sites and symmetries, so you have to<br class="">specify<br class="">- the lattice parameter(s) for your lattice: either celldm, or a,b,c,<br class="">as described in the input documentation;<br class="">- the occupied sites, with the free parameter(s) (if any) of each site<br class="">(also described in the documentation of the input).<br class="">You find the information you need for your group in the Bilbao<br class="">Crystallographic server. If it is group 148, it can be described<br class="">either as hexagonal or as rhombohedra (see also option "rhombohedral":<br class="">I think hexagonal has 3 times the atoms of rhombohedral, so you should<br class="">use the latter)<br class=""><br class="">Paolo<br class=""><br class="">On Mon, May 30, 2016 at 5:50 PM, Lori 91 <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>> wrote:<br class=""><blockquote type="cite" class="">Dear Paolo in the input must I put a and cosab or not with space group keyword??<br class=""><br class="">Inviato da iPhone<br class=""><br class=""><blockquote type="cite" class="">Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> ha scritto:<br class=""><br class="">You need to know the space group number and the Wyckoff positions of<br class="">your crystal. Don't specify "ibrav", set "nat" to the number of<br class="">inequivalent sites, list those inequivalent sites ufter<br class="">ATOMIC_POSITIONS crystal_sg as explained in the documentation<br class=""><br class=""><br class="">Paolo<br class=""><br class=""><blockquote type="cite" class="">On Mon, May 30, 2016 at 12:43 PM, Lori 91 <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>> wrote:<br class="">Someone can help me to use correctly crystal_sg and space group number<br class="">because I found a connectivity problem for CPO-27Zn??<br class="">Thanks a lot<br class=""><br class="">Inviato da iPhone<br class=""><br class="">Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>> ha<br class="">scritto:<br class=""><br class=""><br class=""><br class="">Inviato da iPhone<br class=""><br class="">(Inizio messaggio inoltrato)<br class=""><br class="">Da: Lori 91 <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>><br class="">Data: 30 maggio 2016 11:23:46 CEST<br class="">A: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>><br class="">Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge<br class=""><br class="">Someone can help me to use correctly crystal_sg and space group number<br class="">because I found a connectivity problem for CPO-27Zn??<br class="">Thanks a lot<br class=""><br class="">Inviato da iPhone<br class=""><br class="">Il giorno 30 mag 2016, alle ore 11:02, Giuseppe Mattioli<br class=""><<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>> ha scritto:<br class=""><br class=""><br class=""><br class="">Dear Lorenzo<br class=""><br class="">Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems to<br class="">me that there is something strange in the structure. I suggest that you<br class=""><br class="">"fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can do<br class="">it for you) and check the results to be sure that you are calculating<br class=""><br class="">exactly what you want. If pw.x fills the unit cell and write the resulting<br class="">alat coordinates of all atoms (as usual), then you may directly check them<br class=""><br class="">with xcrysden. You might try to run the job with the full structure and<br class="">simple "crystal" coordinates. Maybe something goes wrong when the code try<br class="">to<br class=""><br class="">fill the unit cell in the crystal_sg case. Anyway I suppose that there is no<br class="">computational gain in using the crystal_sg coordinates ("no free lunch"<br class=""><br class="">:-)).<br class=""><br class="">HTH<br class=""><br class="">Giuseppe<br class=""><br class=""><br class=""><br class="">On Sunday, May 29, 2016 09:11:49 PM Lorenzo Donà wrote:<br class=""><br class="">Dear all can you help me or give me some tips to make scf convergence on<br class="">this calculation:<br class=""><br class=""><br class="">&control<br class=""><br class=""> pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'<br class=""><br class=""> outdir = './',<br class=""><br class=""> wf_collect = .true.,<br class=""><br class=""> verbosity= high,<br class=""><br class="">/<br class=""><br class="">&system<br class=""><br class=""> ibrav= 5,<br class=""><br class=""> a= 25.226, cosab= 0.5, space_group = 148,<br class=""><br class=""> nat= 9, ntyp= 4,<br class=""><br class=""> ecutwfc =15.0,<br class=""><br class=""> occupations='fixed', smearing='gauss',<br class=""><br class=""> input_dft= PBE,<br class=""><br class="">/<br class=""><br class="">&electrons<br class=""><br class=""> mixing_mode='plain'<br class=""><br class=""> diagonalization='david'<br class=""><br class=""> mixing_beta = 0.01<br class=""><br class=""> conv_thr= 1.0e-4<br class=""><br class=""> electron_maxstep=500,<br class=""><br class="">/<br class=""><br class="">ATOMIC_SPECIES<br class=""><br class="">Zn 65.409 Zn.pbe-van.UPF<br class=""><br class="">C 12.010 C.pbe-van_ak.UPF<br class=""><br class="">O 16.00 O.pbe-van_ak.UPF<br class=""><br class="">H 1.00 H.pbe-van_ak.UPF<br class=""><br class="">ATOMIC_POSITIONS crystal_sg<br class=""><br class="">C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02<br class=""><br class="">C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01<br class=""><br class="">C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01<br class=""><br class="">C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01<br class=""><br class="">H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03<br class=""><br class="">Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01<br class=""><br class="">O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02<br class=""><br class="">O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01<br class=""><br class="">O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01<br class=""><br class="">K_POINTS gamma<br class=""><br class=""><br class="">Thanks a lot to help me<br class=""><br class=""><br class="">dearly<br class=""><br class=""><br class="">lorenzo<br class=""><br class=""><br class="">********************************************************<br class=""><br class="">- Article premier - Les hommes naissent et demeurent<br class=""><br class="">libres et égaux en droits. Les distinctions sociales<br class=""><br class="">ne peuvent être fondées que sur l'utilité commune<br class=""><br class="">- Article 2 - Le but de toute association politique<br class=""><br class="">est la conservation des droits naturels et<br class=""><br class="">imprescriptibles de l'homme. Ces droits sont la liberté,<br class=""><br class="">la propriété, la sûreté et la résistance à l'oppression.<br class=""><br class="">********************************************************<br class=""><br class=""><br class="">Giuseppe Mattioli<br class=""><br class="">CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br class=""><br class="">v. Salaria Km 29,300 - C.P. 10<br class=""><br class="">I 00015 - Monterotondo Stazione (RM), Italy<br class=""><br class="">Tel + 39 06 90672342 - Fax +39 06 90672316<br class=""><br class="">E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>><br class=""><br class=""><a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" class="">http://www.ism.cnr.it/en/staff/giuseppe-mattioli/</a><br class=""><br class="">ResearcherID: F-6308-2012<br class=""><br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class="">Pw_forum@pwscf.org<br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class=""><br class=""><br class="">--<br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></blockquote><br class=""><br class=""><br class="">-- <br class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></div></blockquote></div><br class=""></div></body></html>