Dear all,<br><br>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?<br>
<br>my input file was attached at the bottom of the mail<br><br>thank you for reading. Any hints will be appreciated.<br><br>vega<br><br> <br>
&CONTROL <br> title = 'Anatase 101 1x3' , <br> calculation = 'relax' , <br>
restart_mode = 'from_scratch' , <br> outdir = '/tmp/' , <br> wfcdir = '/tmp/' , <br>
pseudo_dir = '/home/vega/espresso-4.0/pseudo/' , <br> prefix = 'Anatase 101 1x3' , <br> disk_io = 'none' , <br>
nstep = 1000 , <br> / <br> &SYSTEM <br>
ibrav = 8, <br> celldm(1) =19.3269,<br> celldm(2) = 1.1094,<br> celldm(3) = 1.7450,<br> nat = 71, <br>
ntyp = 2, <br> nosym = .true. , <br> ecutwfc = 30,<br>
ecutrho = 300,<br> / <br> &ELECTRONS <br>
<br> / <br> &IONS <br>
ion_dynamics = 'bfgs' , <br> / <br>ATOMIC_SPECIES <br>
Ti 47.86700 Ti.pw91-sp-van_ak.UPF <br> O 15.99940 O.pw91-van_ak.UPF <br>ATOMIC_POSITIONS crystal <br>
Ti 0.79001 0.05515 0.04075 0 0 0<br>Ti 0.92677 0.05515 0.23765 1 1 1<br>Ti 0.29001 0.22181 0.04075 0 0 0<br>Ti 0.42677 0.22181 0.23765 1 1 1<br>Ti 0.57420 0.22181 0.08998 0 0 0<br>
Ti 0.71096 0.22181 0.28687 1 1 1<br>Ti 0.07420 0.05515 0.08998 0 0 0<br>Ti 0.21096 0.05515 0.28687 1 1 1<br>O 0.61134 0.05515 0.08150 0 0 0<br>O 0.74810 0.05515 0.27840 1 1 1<br>
O 0.11134 0.22181 0.08150 0 0 0<br>O 0.24810 0.22181 0.27840 1 1 1<br>O 0.39553 0.22181 0.13073 0 0 0<br>O 0.53229 0.22181 0.32763 1 1 1<br>O 0.89553 0.05515 0.13073 0 0 0<br>
O 0.03229 0.05515 0.32763 1 1 1<br>O 0.25286 0.05515 0.04922 0 0 0<br>O 0.38962 0.05515 0.24612 1 1 1<br>O 0.75286 0.22181 0.04922 0 0 0<br>O 0.88962 0.22181 0.24612 1 1 1<br>
O 0.46867 0.22181 0.00000 0 0 0<br>O 0.60543 0.22181 0.19690 1 1 1<br>O 0.96867 0.05515 0.00000 0 0 0<br>O 0.10543 0.05515 0.19690 1 1 1<br>Ti 0.79001 0.38848 0.04075 0 0 0<br>
Ti 0.92677 0.38848 0.23765 1 1 1<br>Ti 0.29001 0.55515 0.04075 0 0 0<br>Ti 0.42677 0.55515 0.23765 1 1 1<br>Ti 0.57420 0.55515 0.08998 0 0 0<br>Ti 0.71096 0.55515 0.28687 1 1 1<br>
Ti 0.07420 0.38848 0.08998 0 0 0<br>Ti 0.21096 0.38848 0.28687 1 1 1<br>O 0.61134 0.38848 0.08150 0 0 0<br>O 0.74810 0.38848 0.27840 1 1 1<br>O 0.11134 0.55515 0.08150 0 0 0<br>
O 0.24810 0.55515 0.27840 1 1 1<br>O 0.39553 0.55515 0.13073 0 0 0<br>#O 0.53229 0.55515 0.32763 1 1 1<br>O 0.89553 0.38848 0.13073 0 0 0<br>O 0.03229 0.38848 0.32763 1 1 1<br>
O 0.25286 0.38848 0.04922 0 0 0<br>O 0.38962 0.38848 0.24612 1 1 1<br>O 0.75286 0.55515 0.04922 0 0 0<br>O 0.88962 0.55515 0.24612 1 1 1<br>O 0.46867 0.55515 0.00000 0 0 0<br>
O 0.60543 0.55515 0.19690 1 1 1<br>O 0.96867 0.38848 0.00000 0 0 0<br>O 0.10543 0.38848 0.19690 1 1 1<br>Ti 0.79001 0.72181 0.04075 0 0 0<br>Ti 0.92677 0.72181 0.23765 1 1 1<br>
Ti 0.29001 0.88848 0.04075 0 0 0<br>Ti 0.42677 0.88848 0.23765 1 1 1<br>Ti 0.57420 0.88848 0.08998 0 0 0<br>Ti 0.71096 0.88848 0.28687 1 1 1<br>Ti 0.07420 0.72181 0.08998 0 0 0<br>
Ti 0.21096 0.72181 0.28687 1 1 1<br>O 0.61134 0.72181 0.08150 0 0 0<br>O 0.74810 0.72181 0.27840 1 1 1<br>O 0.11134 0.88848 0.08150 0 0 0<br>O 0.24810 0.88848 0.27840 1 1 1<br>
O 0.39553 0.88848 0.13073 0 0 0<br>O 0.53229 0.88848 0.32763 1 1 1<br>O 0.89553 0.72181 0.13073 0 0 0<br>O 0.03229 0.72181 0.32763 1 1 1<br>O 0.25286 0.72181 0.04922 0 0 0<br>
O 0.38962 0.72181 0.24612 1 1 1<br>O 0.75286 0.88848 0.04922 0 0 0<br>O 0.88962 0.88848 0.24612 1 1 1<br>O 0.46867 0.88848 0.00000 0 0 0<br>O 0.60543 0.88848 0.19690 1 1 1<br>
O 0.96867 0.72181 0.00000 0 0 0<br>O 0.10543 0.72181 0.19690 1 1 1<br>K_POINTS gamma<br clear="all"><br>-- <br>==================================================================================<br>
Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
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