Dear Dae Kwang Jun I come from CRYSTAL style school I want to understand how to use crystal_sg and space_group keyword. It is too much simple run cif2cell and create a input for QE….. Thanks anymore for your suggestion. Dearly lorenzo. > Il giorno 06 giu 2016, alle ore 12:50, Dae Kwang Jun <[email protected]> ha > scritto: > > Dear Lorenzo Dona, > > 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. > > Dae Kwang Jun > > On Mon, Jun 6, 2016 at 7:24 PM, Paolo Giannozzi <[email protected] > <mailto:[email protected]>> wrote: > You need: > - the space group number > - the cell parameters (for the rhombohedral lattice, not the hexagonal one) > - the Wyckoff positions. If the latter are given in hexagonal axis, as > they are here: > http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list > <http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list> > use "rhombohedral=.false." > This is all I know about the specific case of rhombohedral groups > > Paolo > > On Sat, Jun 4, 2016 at 8:01 PM, Lorenzo Donà <[email protected] > <mailto:[email protected]>> wrote: > > Dear Paolo I have tried a lot of inputs with space_group=148 keyword but the > > structure found is incorrect… > > Or better is correct the number of atom 54 in the cell but the position is > > incorrect. > > Please can you help me to understand the correct input for my system, can > > you tell me how to create the correct structure input using the keyword > > space_group. > > I must tell you that i found problem only for this system for cubic or > > ORTHORHOMBIC system I found NO problem. > > Thanks a lot if you can help me with my problem. > > Dearly > > lorenzo > > > > Il giorno 31 mag 2016, alle ore 21:58, Paolo Giannozzi > > <[email protected] <mailto:[email protected]>> ha scritto: > > > > For the rhombohedral (or trigonal) trigonal lattice, cosab=-0.5 means > > that the angle between any two of the three primitive vectors is 120, > > that is, they lie on a plane. This is why the code complains. By the > > way, here a converter between rhombohedral and hexagonal cells: > > http://qpeng.org/tools/r2h.html <http://qpeng.org/tools/r2h.html>, and here > > a picture (fig.5): > > http://xrayweb.chem.ou.edu/notes/symmetry.html > > <http://xrayweb.chem.ou.edu/notes/symmetry.html> > > > > > > On Tue, May 31, 2016 at 9:57 AM, Lori 91 <[email protected] > > <mailto:[email protected]>> wrote: > > > > Thanks to replay Davide. > > cosab=-0.5 give me an error. > > Thanks a lot dearly > > Lorenzo > > > > Inviato da iPhone > > > > Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide <[email protected] > > <mailto:[email protected]>> > > ha scritto: > > > > Ciao Lorenzo > > > > I am not sure but one problem could be that you're using cosab 0.5 (60 > > degrees) instead of cosab=-0.5 (120 degrees) > > another one (again just a guess) is your cut-off seems to be really low even > > for an ultrasoft pseudopotential. > > > > anyway, you should try with this electron setting > > > > mixing_mode='local-TF', > > mixing_beta=0.6, > > > > I've not problem in converging it (using different pseudo though) > > > > Cheers > > Davide > > > > P.S. the last test you can do is to use a bit of smearing, for instance: > > > > occupations='smearing', > > smearing='marzari-vanderbilt' > > degauss=0.05 > > ________________________________________ > > ------------------------------ > > > > Message: 2 > > Date: Sun, 29 May 2016 21:11:49 +0200 > > From: Lorenzo Don? <[email protected] > > <mailto:[email protected]>> > > Subject: [Pw_forum] CPO-27-Zn scf not converge > > To: PWSCF Forum <[email protected] <mailto:[email protected]>> > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="us-ascii" > > > > Dear all can you help me or give me some tips to make scf convergence on > > this calculation: > > > > &control > > pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/' > > outdir = './', > > wf_collect = .true., > > verbosity= high, > > / > > &system > > ibrav= 5, > > a= 25.226, cosab= 0.5, space_group = 148, > > nat= 9, ntyp= 4, > > ecutwfc =15.0, > > occupations='fixed', smearing='gauss', > > input_dft= PBE, > > / > > &electrons > > mixing_mode='plain' > > diagonalization='david' > > mixing_beta = 0.01 > > conv_thr= 1.0e-4 > > electron_maxstep=500, > > / > > ATOMIC_SPECIES > > Zn 65.409 Zn.pbe-van.UPF > > C 12.010 C.pbe-van_ak.UPF > > O 16.00 O.pbe-van_ak.UPF > > H 1.00 H.pbe-van_ak.UPF > > ATOMIC_POSITIONS crystal_sg > > C 7.127430447398E-02 -2.455696438145E-01 7.991093030472E-02 > > C 1.197468901477E-01 -2.066445045066E-01 2.152449225957E-01 > > C 2.117353032357E-01 -1.117780631842E-01 2.553368090727E-01 > > C 1.646071563067E-01 -1.528403540257E-01 1.440875844425E-01 > > H 1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03 > > Zn -1.943259345214E-02 2.834354147594E-01 3.060064447988E-01 > > O 7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02 > > O 3.018234203718E-02 -2.947952345384E-01 1.422041978763E-01 > > O 2.519030126218E-01 -6.097111538485E-02 1.721974260943E-01 > > K_POINTS gamma > > > > Thanks a lot to help me > > > > dearly > > > > lorenzo > > > > > > > > _______________________________________________ > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] <mailto:[email protected]> > > http://pwscf.org/mailman/listinfo/pw_forum > > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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