Comments (8)
Could you share the version of dftb+ you are using?
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Thanks for the answer.
I think it is: DFTB+ development version (commit: 85675ff)
I'm trying to use the terminal as dftb+ -version but it doesn't work. However if it works, I installed dftb+ as: conda install 'dftbplus==nompi_'
So I would assume it's the latest one
Thanks
from dftbplus.
Hi, there! Any suggestion? Thaaanks
from dftbplus.
Hi, there! Any suggestion? Thaaanks
from dftbplus.
I am somewhat puzzled about the problem. I've tried following input (which is yours, just with some geometry information added):
Geometry = GenFormat {
6 F
Ti O
1 1 0.4393045491E-02 -0.4394122690E-02 -0.4185505032E-06
2 1 -0.2456050838E+00 -0.7543932244E+00 0.5000007729E+00
3 2 0.1997217007E+00 0.2106836749E+00 -0.1813953963E-02
4 2 -0.4625010039E+00 0.4843137675E-01 0.4981557672E+00
5 2 -0.2106822274E+00 -0.1997223911E+00 0.1816384188E-02
6 2 -0.4843281768E-01 -0.5374990457E+00 0.5018414482E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-0.1903471721E+01 0.1903471721E+01 0.4864738245E+01
0.1903471721E+01 -0.1903471721E+01 0.4864738245E+01
0.1903471721E+01 0.1903471721E+01 -0.4864738245E+01
}
Hamiltonian = xTB {
Method = "GFN1-xTB"
KPointsAndWeights = SupercellFolding {
4 0 0
0 4 0
0 0 4
0.5 0.5 0.5
}
}
Analysis {
ProjectStates {
Region {
Atoms = Ti
ShellResolved = Yes
Label = "dos_ti"
}
Region {
Atoms = O
ShellResolved = Yes
Label = "dos_o"
}
}
}
ParserOptions {
ParserVersion = 8
}
It runs without any problems using DFTB+ 23.1 (from Conda). Please test, whether this input works for you. If not, then probably you are using a different (much older) version of DFTB+ as you think. (The version number should be printed in the header at start...)
from dftbplus.
Thanks for the support!
This is the header:
| DFTB+ development version (commit: 85675ff)
|
| Copyright (C) 2006 - 2020 DFTB+ developers group
I'm gonna try to update it and see if it works.
Thanks
from dftbplus.
This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.
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This stale issue has been automatically closed.
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