Search found 3 matches
- Tue May 14, 2019 3:32 pm
- Forum: Configuring and compiling ABINIT
- Topic: Missing input file in tests directory?
- Replies: 1
- Views: 2080
Missing input file in tests directory?
Hi all, I'd like to run the test-file "tests/v1/Input/t07.in" However, this run requires the wavefunction produced from the input-file "tests/v1/Input/t06.in" The problem is, there is no "t06.in" - file. Is this on purpose? Where do I find this file? best regards, zachi...
- Wed Oct 17, 2018 9:41 am
- Forum: Ground state
- Topic: electronic cintrubutions to energy
- Replies: 0
- Views: 2134
electronic cintrubutions to energy
Hello everybody,
is there a way to obtain only the electronic contributions to the total energy in a MD-run?
I need the potential and kinetic energy of the electrons but abinit outputs the summed kinetic energies of electrons and ions
EDIT: I'm not interested in the core electrons
is there a way to obtain only the electronic contributions to the total energy in a MD-run?
I need the potential and kinetic energy of the electrons but abinit outputs the summed kinetic energies of electrons and ions
EDIT: I'm not interested in the core electrons
- Tue Oct 16, 2018 11:01 am
- Forum: Other tools and postprocessing in ABINIT
- Topic: electronic contributions to energy
- Replies: 0
- Views: 2221
electronic contributions to energy
Hello everybody,
is there a way to obtain only the electronic contributions to the total energy in a MD-run?
I need the potential and kinetic energy of the electrons but abinit outputs the summed kinetic energies of electrons and ions
EDIT: I'm not interested in the core electrons
is there a way to obtain only the electronic contributions to the total energy in a MD-run?
I need the potential and kinetic energy of the electrons but abinit outputs the summed kinetic energies of electrons and ions
EDIT: I'm not interested in the core electrons