ABINIT Discussion Forums

Dear everyone

I planned to run the input for the surface calculation for Pt111, but this code can not make me get the proper result and no error messages can be found in log file, can anyone give me some advice for this input? Do I really miss something important?

Thanks

Jiabo

occopt 3
tsmear 0.01
ionmov 3
ntime 200
ecutsm 0.5

xangst -0.000 -0.000 0.000
0.000 0.000 6.876
1.404 0.810 4.584
-0.000 1.621 2.292
2.807 -0.000 -0.000
2.807 -0.000 6.876
4.211 0.810 4.584
2.807 1.621 2.292
-1.404 2.431 0.000
-1.404 2.431 6.876
-0.000 3.241 4.584
-1.404 4.052 2.292
1.404 2.431 -0.000
1.404 2.431 6.876
2.807 3.241 4.584
1.404 4.052 2.292

toldfe 3.0d-7
acell 5.614 5.614 27.876 angstrom
angdeg 90.00 90.00 120.00
ntypat 1
znucl 78
natom 16
typat 16*1
ecut 1200 eV
ixc 11
kptopt 1
ngkpt 3 3 1
nshiftk 1
shiftk 0.0 0.0 0.0
enunit 1
nstep 500

Could you be more specific ?

Just looking at your input file, I would say that you should specify the number of bands you want since you have a metal.
By default there may not be enough bands.
Check that your last band is empty.

Jordan

Hi Jordan

Firstly, thank you for your reply, you gave me a really good advice, I should specify the nband by myself, the default value is not big enough, and I think you maybe have used ABINIT for several years, the model I want to make is a Pt slab, four layers with some vacuum, do you think if the parameters I gave can determine this structure?

Thank you

Jiabo