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
