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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