<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 Dae Kwang Jun I come from CRYSTAL style school I want to understand how to use crystal_sg and space_group keyword.<div class="">It is too much simple run cif2cell and create a input for QE…..</div><div class="">Thanks anymore for your suggestion.</div><div class="">Dearly </div><div class="">lorenzo.<br class=""><div><blockquote type="cite" class=""><div class="">Il giorno 06 giu 2016, alle ore 12:50, Dae Kwang Jun <<a href="mailto:jdaekwang@gmail.com" class="">jdaekwang@gmail.com</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Dear Lorenzo Dona,<br class=""><br class=""></div>Perhaps you could try to use a visualization software to verify the structure and export it in .xyz format. You could use VESTA to make the structure and visualize it. VESTA can read Wyckoff positions. Furthermore, it can export the positions of the atoms in .xyz format. You can use the coordinates of the .xyz file as input. This way, you avoid using space_group and crystal_sg.<br class=""><br class=""></div>Dae Kwang Jun</div></div></blockquote><blockquote type="cite" class=""><div class=""><div class="gmail_extra"><br class=""><div class="gmail_quote">On Mon, Jun 6, 2016 at 7:24 PM, Paolo Giannozzi <span dir="ltr" class=""><<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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" rel="noreferrer" target="_blank" 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="">
<span class="HOEnZb"><font color="#888888" class=""><br class="">
Paolo<br class="">
</font></span><div class="HOEnZb"><div class="h5"><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="">
> 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" rel="noreferrer" target="_blank" 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" rel="noreferrer" target="_blank" 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 <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>> 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 <<a href="mailto:davide.tiana@epfl.ch" class="">davide.tiana@epfl.ch</a>><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? <<a href="mailto:lorechimica91@hotmail.it" class="">lorechimica91@hotmail.it</a>><br class="">
> Subject: [Pw_forum] CPO-27-Zn scf not converge<br class="">
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" class="">pw_forum@pwscf.org</a>><br class="">
> Message-ID: <<a href="mailto:BLU436-SMTP367637BD78842FCA03B145CB440@phx.gbl" class="">BLU436-SMTP367637BD78842FCA03B145CB440@phx.gbl</a>><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="">
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><br class="">
><br class="">
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><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="">
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><br class="">
><br class="">
><br class="">
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<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="">
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