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]> 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 > 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]> > 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]> 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, and here a picture (fig.5): > > http://xrayweb.chem.ou.edu/notes/symmetry.html > > > > > > On Tue, May 31, 2016 at 9:57 AM, Lori 91 <[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]> > > 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]> > > Subject: [Pw_forum] CPO-27-Zn scf not converge > > To: PWSCF Forum <[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] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > 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] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > 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] > http://pwscf.org/mailman/listinfo/pw_forum >
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