[Pw_forum] converge problem in calculating the vacancy on TiO2 surfaces
vega lew
quantumdft at gmail.com
Sun Mar 1 14:52:46 CET 2009
Dear sir,
I apologize for my pool understanding of your mails concerning my problems
of convergence for SCF.
Because I am not strong enough with the theory background, I am not
sensitive with what you said before. Now, you tell me how to overcome the
problems so detail. I think I really benefit from your mail this time.
By the way, my understanding on quantum mechanism or quantum chemistry is
not good enough. My purpose is to use the code to solve the problem and make
better understanding with the materials we focus on. Do you think the theory
background is really important for all the users of scientific code, even
for researchers in chemical engineering or applied physics?
thank you for your time.
vega
On Sun, Mar 1, 2009 at 9:17 PM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Dear Vega,
>
> It was explained many times in the case of surface calculations (you
> introduced a defect also) you should consider your system as metallic due to
> induced states (by dangling bonds or defects).
> So, make your system metallic turning on occupations="smearing" and related
> keywords.
>
> Of course, the use of mixing_mode='local-TF' and mixing_beta=0.1 is
> preferable in your calculations as your system is highly inhomogeneous.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
> --- On Sun, 3/1/09, vega lew <quantumdft at gmail.com> wrote:
>
> > From: vega lew <quantumdft at gmail.com>
> > Subject: [Pw_forum] converge problem in calculating the vacancy on TiO2
> surfaces
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Sunday, March 1, 2009, 11:19 AM
> > Dear all,
> >
> > I am planning to calculate the Oxygen vacancy properties of
> > TiO2 surfaces.
> > The calculation for the ideal surfaces are quite normal and
> > the results are
> > in line with the one that literature reported. But, when I
> > tried to
> > calculate the anatase 101 surface with an Oxygen vacancy
> > (O2c was removed
> > directly from the stoichiometric Anatase 101as described in
> > J. Phys. Chem. C
> > 2007, 111, 16397-16404, I encounter the problem of
> > convergence for SCF
> > cycle. I tried to add 20% more empty band to the system
> > the problem still
> > laid in. How could I overcome the problem?
> >
> > my input file was attached at the bottom of the mail
> >
> > thank you for reading. Any hints will be appreciated.
> >
> > vega
> >
> >
> >
> > &CONTROL
> >
> > title = 'Anatase 101 1x3'
> > ,
> > calculation = 'relax'
> > ,
> > restart_mode = 'from_scratch'
> > ,
> > outdir = '/tmp/' ,
> > wfcdir = '/tmp/'
> > ,
> > pseudo_dir =
> > '/home/vega/espresso-4.0/pseudo/' ,
> > prefix = 'Anatase 101 1x3'
> > ,
> > disk_io = 'none'
> > ,
> > nstep = 1000
> > ,
> > /
> >
> > &SYSTEM
> >
> > ibrav =
> > 8,
> > celldm(1) =19.3269,
> > celldm(2) = 1.1094,
> > celldm(3) = 1.7450,
> > nat =
> > 71,
> > ntyp =
> > 2,
> > nosym = .true.
> > ,
> > ecutwfc = 30,
> > ecutrho = 300,
> > /
> >
> > &ELECTRONS
> >
> >
> >
> > /
> >
> > &IONS
> >
> > ion_dynamics = 'bfgs'
> > ,
> > /
> >
> > ATOMIC_SPECIES
> >
> > Ti 47.86700
> > Ti.pw91-sp-van_ak.UPF
> > O 15.99940
> > O.pw91-van_ak.UPF
> > ATOMIC_POSITIONS
> > crystal
> > Ti 0.79001 0.05515 0.04075 0 0 0
> > Ti 0.92677 0.05515 0.23765 1 1 1
> > Ti 0.29001 0.22181 0.04075 0 0 0
> > Ti 0.42677 0.22181 0.23765 1 1 1
> > Ti 0.57420 0.22181 0.08998 0 0 0
> > Ti 0.71096 0.22181 0.28687 1 1 1
> > Ti 0.07420 0.05515 0.08998 0 0 0
> > Ti 0.21096 0.05515 0.28687 1 1 1
> > O 0.61134 0.05515 0.08150 0 0 0
> > O 0.74810 0.05515 0.27840 1 1 1
> > O 0.11134 0.22181 0.08150 0 0 0
> > O 0.24810 0.22181 0.27840 1 1 1
> > O 0.39553 0.22181 0.13073 0 0 0
> > O 0.53229 0.22181 0.32763 1 1 1
> > O 0.89553 0.05515 0.13073 0 0 0
> > O 0.03229 0.05515 0.32763 1 1 1
> > O 0.25286 0.05515 0.04922 0 0 0
> > O 0.38962 0.05515 0.24612 1 1 1
> > O 0.75286 0.22181 0.04922 0 0 0
> > O 0.88962 0.22181 0.24612 1 1 1
> > O 0.46867 0.22181 0.00000 0 0 0
> > O 0.60543 0.22181 0.19690 1 1 1
> > O 0.96867 0.05515 0.00000 0 0 0
> > O 0.10543 0.05515 0.19690 1 1 1
> > Ti 0.79001 0.38848 0.04075 0 0 0
> > Ti 0.92677 0.38848 0.23765 1 1 1
> > Ti 0.29001 0.55515 0.04075 0 0 0
> > Ti 0.42677 0.55515 0.23765 1 1 1
> > Ti 0.57420 0.55515 0.08998 0 0 0
> > Ti 0.71096 0.55515 0.28687 1 1 1
> > Ti 0.07420 0.38848 0.08998 0 0 0
> > Ti 0.21096 0.38848 0.28687 1 1 1
> > O 0.61134 0.38848 0.08150 0 0 0
> > O 0.74810 0.38848 0.27840 1 1 1
> > O 0.11134 0.55515 0.08150 0 0 0
> > O 0.24810 0.55515 0.27840 1 1 1
> > O 0.39553 0.55515 0.13073 0 0 0
> > #O 0.53229 0.55515 0.32763 1 1 1
> > O 0.89553 0.38848 0.13073 0 0 0
> > O 0.03229 0.38848 0.32763 1 1 1
> > O 0.25286 0.38848 0.04922 0 0 0
> > O 0.38962 0.38848 0.24612 1 1 1
> > O 0.75286 0.55515 0.04922 0 0 0
> > O 0.88962 0.55515 0.24612 1 1 1
> > O 0.46867 0.55515 0.00000 0 0 0
> > O 0.60543 0.55515 0.19690 1 1 1
> > O 0.96867 0.38848 0.00000 0 0 0
> > O 0.10543 0.38848 0.19690 1 1 1
> > Ti 0.79001 0.72181 0.04075 0 0 0
> > Ti 0.92677 0.72181 0.23765 1 1 1
> > Ti 0.29001 0.88848 0.04075 0 0 0
> > Ti 0.42677 0.88848 0.23765 1 1 1
> > Ti 0.57420 0.88848 0.08998 0 0 0
> > Ti 0.71096 0.88848 0.28687 1 1 1
> > Ti 0.07420 0.72181 0.08998 0 0 0
> > Ti 0.21096 0.72181 0.28687 1 1 1
> > O 0.61134 0.72181 0.08150 0 0 0
> > O 0.74810 0.72181 0.27840 1 1 1
> > O 0.11134 0.88848 0.08150 0 0 0
> > O 0.24810 0.88848 0.27840 1 1 1
> > O 0.39553 0.88848 0.13073 0 0 0
> > O 0.53229 0.88848 0.32763 1 1 1
> > O 0.89553 0.72181 0.13073 0 0 0
> > O 0.03229 0.72181 0.32763 1 1 1
> > O 0.25286 0.72181 0.04922 0 0 0
> > O 0.38962 0.72181 0.24612 1 1 1
> > O 0.75286 0.88848 0.04922 0 0 0
> > O 0.88962 0.88848 0.24612 1 1 1
> > O 0.46867 0.88848 0.00000 0 0 0
> > O 0.60543 0.88848 0.19690 1 1 1
> > O 0.96867 0.72181 0.00000 0 0 0
> > O 0.10543 0.72181 0.19690 1 1 1
> > K_POINTS gamma
> >
> > --
> >
> ==================================================================================
> > Vega Lew ( weijia liu)
> > PH.D Candidate in Chemical Engineering
> > State Key Laboratory of Materials-oriented Chemical
> > Engineering
> > College of Chemistry and Chemical Engineering
> > Nanjing University of Technology, 210009, Nanjing, Jiangsu,
> > China
> >
> ******************************************************************************************************************
> > Email: vegalew at gmail.com
> > Office: Room A705, Technical Innovation Building, Xinmofan
> > Road 5#, Nanjing,
> > Jiangsu, China
> >
> ******************************************************************************************************************
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
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>
--
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
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