ABINIT Discussion Forums

Posted: **Mon Oct 29, 2012 11:01 am**

Dear abinit user,

I am working on cu111 surface in supercell.
Giving following input

xred?:
       0.0 0.0 0.3
       0.5 0.0 0.3
       0.0 0.5 0.3
       0.5 0.5 0.3
       1/6 1/6 0.4
       4/6 1/6 0.4
       1/6 4/6 0.4
       4/6 4/6 0.4
       2/6 2/6 0.5
       5/6 2/6 0.5
       2/6 5/6 0.5
       5/6 5/6 0.5
       0.0 0.0 0.6
       0.5 0.0 0.6
       0.0 0.5 0.6
       0.5 0.5 0.6
       1/6 1/6 0.7

xred?+
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.0
       0.0 0.0 0.005

(acell is 5.1 5.1 20 Angstrom)
I am getting rather weird results, coordinates of last atom in 11th dataset again go from xred1:

Code: Select all

1.4000000000E+01
1.4100000000E+01
1.4200000000E+01
1.4300000000E+01
1.4400000000E+01
1.4500000000E+01
1.4600000000E+01
1.4700000000E+01
1.4800000000E+01
1.3900000000E+01
1.4000000000E+01
1.4100000000E+01
1.4200000000E+01
1.4300000000E+01
1.4400000000E+01
1.4500000000E+01
1.4600000000E+01
1.4700000000E+01
1.4800000000E+01
1.3900000000E+01

Is it intended behavior, i.e. one should not use ndtset >10?

Posted: **Wed Oct 31, 2012 4:12 pm**

Hello,

You should check that udtset is not used in your input file. If this is not the case, it is difficult to say anything else without having your full input file.

David

ABINIT Discussion Forums

bug? ndtset 20 works as it were ndtset 10

bug? ndtset 20 works as it were ndtset 10

Re: bug? ndtset 20 works as it were ndtset 10