[Pw_forum] CPO-27-Zn scf not converge

[Lori 91]

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 <davide.tiana at epfl.ch> 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? <lorechimica91 at hotmail.it>
> Subject: [Pw_forum] CPO-27-Zn scf not converge
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <BLU436-SMTP367637BD78842FCA03B145CB440 at phx.gbl>
> 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
> 
> 
> 
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