bug? ndtset 20 works as it were ndtset 10

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lumbrius
Posts: 6
Joined: Tue Jan 10, 2012 3:11 pm

bug? ndtset 20 works as it were ndtset 10

Post by lumbrius » Mon Oct 29, 2012 11:01 am

Dear abinit user,

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

Code: Select all

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?
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david.waroquiers
Posts: 138
Joined: Sat Aug 15, 2009 12:45 am

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

Post by david.waroquiers » 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
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