<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="">Good morning Paolo:<div class="">I solved in this way:</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="">&control</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo/'</span></div><div 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></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &system</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> a=27.4630,</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> cosab=-0.4712,</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> rhombohedral= .false.</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> space_group = 148,</span></div><div 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></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ecutwfc =10.0,</span></div><div 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></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">/</span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &electrons</span></div><div 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></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div 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></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Is really necessary put in the input the </span>Wyckoff positions??</div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class="">or this kind of input can be good??</div><div style="margin: 0px; font-size: 11px; line-height: normal; font-family: Menlo;" class="">dearly lorenzo</div><div><blockquote type="cite" class=""><div class="">Il giorno 06 giu 2016, alle ore 12:24, 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 need:<br class="">- the space group number<br class="">- the cell parameters (for the rhombohedral lattice, not the hexagonal one)<br class="">- the Wyckoff positions. If the latter are given in hexagonal axis, as<br class="">they are here:<br class=""> <a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list" class="">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list</a><br class=""> use "rhombohedral=.false."<br class="">This is all I know about the specific case of rhombohedral groups<br class=""><br class="">Paolo<br class=""><br class="">On Sat, Jun 4, 2016 at 8:01 PM, Lorenzo Donà <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>> wrote:<br class=""><blockquote type="cite" class="">Dear Paolo I have tried a lot of inputs with space_group=148 keyword but the<br class="">structure found is incorrect…<br class="">Or better is correct the number of atom 54 in the cell but the position is<br class="">incorrect.<br class="">Please can you help me to understand the correct input for my system, can<br class="">you tell me how to create the correct structure input using the keyword<br class="">space_group.<br class="">I must tell you that i found problem only for this system for cubic or<br class="">ORTHORHOMBIC system I found NO problem.<br class="">Thanks a lot if you can help me with my problem.<br class="">Dearly<br class="">lorenzo<br class=""><br class="">Il giorno 31 mag 2016, alle ore 21:58, Paolo Giannozzi<br class=""><<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> ha scritto:<br class=""><br class="">For the rhombohedral (or trigonal) trigonal lattice, cosab=-0.5 means<br class="">that the angle between any two of the three primitive vectors is 120,<br class="">that is, they lie on a plane. This is why the code complains. By the<br class="">way, here a converter between rhombohedral and hexagonal cells:<br class=""><a href="http://qpeng.org/tools/r2h.html" class="">http://qpeng.org/tools/r2h.html</a>, and here a picture (fig.5):<br class=""><a href="http://xrayweb.chem.ou.edu/notes/symmetry.html" class="">http://xrayweb.chem.ou.edu/notes/symmetry.html</a><br class=""><br class=""><br class="">On Tue, May 31, 2016 at 9:57 AM, Lori 91 <lorechimica91@hotmail.it> wrote:<br class=""><br class="">Thanks to replay Davide.<br class="">cosab=-0.5 give me an error.<br class="">Thanks a lot dearly<br class="">Lorenzo<br class=""><br class="">Inviato da iPhone<br class=""><br class="">Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide <davide.tiana@epfl.ch><br class="">ha scritto:<br class=""><br class="">Ciao Lorenzo<br class=""><br class="">I am not sure but one problem could be that you're using cosab 0.5 (60<br class="">degrees) instead of cosab=-0.5 (120 degrees)<br class="">another one (again just a guess) is your cut-off seems to be really low even<br class="">for an ultrasoft pseudopotential.<br class=""><br class="">anyway, you should try with this electron setting<br class=""><br class=""> mixing_mode='local-TF',<br class=""> mixing_beta=0.6,<br class=""><br class="">I've not problem in converging it (using different pseudo though)<br class=""><br class="">Cheers<br class="">Davide<br class=""><br class="">P.S. the last test you can do is to use a bit of smearing, for instance:<br class=""><br class=""> occupations='smearing',<br class=""> smearing='marzari-vanderbilt'<br class=""> degauss=0.05<br class="">________________________________________<br class="">------------------------------<br class=""><br class="">Message: 2<br class="">Date: Sun, 29 May 2016 21:11:49 +0200<br class="">From: Lorenzo Don? <lorechimica91@hotmail.it><br class="">Subject: [Pw_forum] CPO-27-Zn scf not converge<br class="">To: PWSCF Forum <pw_forum@pwscf.org><br class="">Message-ID: <BLU436-SMTP367637BD78842FCA03B145CB440@phx.gbl><br class="">Content-Type: text/plain; charset="us-ascii"<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="">&control<br class=""> pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'<br class=""> outdir = './',<br class=""> wf_collect = .true.,<br class=""> verbosity= high,<br class="">/<br class="">&system<br class=""> ibrav= 5,<br class=""> a= 25.226, cosab= 0.5, space_group = 148,<br class=""> nat= 9, ntyp= 4,<br class=""> ecutwfc =15.0,<br class=""> occupations='fixed', smearing='gauss',<br class=""> input_dft= PBE,<br class="">/<br class="">&electrons<br class=""> mixing_mode='plain'<br class=""> diagonalization='david'<br class=""> mixing_beta = 0.01<br class=""> conv_thr= 1.0e-4<br class=""> electron_maxstep=500,<br class="">/<br class="">ATOMIC_SPECIES<br class="">Zn 65.409 Zn.pbe-van.UPF<br class="">C 12.010 C.pbe-van_ak.UPF<br class="">O 16.00 O.pbe-van_ak.UPF<br class="">H 1.00 H.pbe-van_ak.UPF<br class="">ATOMIC_POSITIONS crystal_sg<br class="">C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02<br class="">C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01<br class="">C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01<br class="">C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01<br class="">H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03<br class="">Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01<br class="">O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02<br class="">O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01<br class="">O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01<br class="">K_POINTS gamma<br class=""><br class="">Thanks a lot to help me<br class=""><br class="">dearly<br class=""><br class="">lorenzo<br class=""><br class=""><br class=""><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=""><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=""><br class=""><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="">Pw_forum mailing list<br class="">Pw_forum@pwscf.org<br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""><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</div></div></blockquote></div><br class=""></div></body></html>