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
