Someone can help me to use correctly crystal_sg and space group number because I found a connectivity problem for CPO-27Zn?? Thanks a lot
Inviato da iPhone > Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <[email protected]> ha > scritto: > > > > Inviato da iPhone > > (Inizio messaggio inoltrato) > >> Da: Lori 91 <[email protected]> >> Data: 30 maggio 2016 11:23:46 CEST >> A: Giuseppe Mattioli <[email protected]> >> Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge >> >> Someone can help me to use correctly crystal_sg and space group number >> because I found a connectivity problem for CPO-27Zn?? >> Thanks a lot >> >> Inviato da iPhone >> >>> Il giorno 30 mag 2016, alle ore 11:02, Giuseppe Mattioli >>> <[email protected]> ha scritto: >>> >>> >>> Dear Lorenzo >>> Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems >>> to me that there is something strange in the structure. I suggest that you >>> "fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can >>> do it for you) and check the results to be sure that you are calculating >>> exactly what you want. If pw.x fills the unit cell and write the resulting >>> alat coordinates of all atoms (as usual), then you may directly check them >>> with xcrysden. You might try to run the job with the full structure and >>> simple "crystal" coordinates. Maybe something goes wrong when the code try >>> to >>> fill the unit cell in the crystal_sg case. Anyway I suppose that there is >>> no computational gain in using the crystal_sg coordinates ("no free lunch" >>> :-)). >>> HTH >>> Giuseppe >>> >>> >>>> On Sunday, May 29, 2016 09:11:49 PM Lorenzo Donà wrote: >>>> 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 >>> >>> ******************************************************** >>> - Article premier - Les hommes naissent et demeurent >>> libres et égaux en droits. Les distinctions sociales >>> ne peuvent être fondées que sur l'utilité commune >>> - Article 2 - Le but de toute association politique >>> est la conservation des droits naturels et >>> imprescriptibles de l'homme. Ces droits sont la liberté, >>> la propriété, la sûreté et la résistance à l'oppression. >>> ******************************************************** >>> >>> Giuseppe Mattioli >>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >>> v. Salaria Km 29,300 - C.P. 10 >>> I 00015 - Monterotondo Stazione (RM), Italy >>> Tel + 39 06 90672342 - Fax +39 06 90672316 >>> E-mail: <[email protected]> >>> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ >>> ResearcherID: F-6308-2012
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