Brief Introduction of the Output Files#
The following files are the central output files for ABACUS. After executing the program, you can obtain a log file containing the screen output, more detailed outputs are stored in the working directory OUT.suffix
(Default one is OUT.ABACUS
). Here we give some simple descriptions.
INPUT#
Different from INPUT
given by the users, OUT.suffix/INPUT
contains all parameters in ABACUS.
Note:
OUT.suffix/INPUT
contain the initial default of ABACUS instead of the real parameters used in calculations. If you want to figure out the real parameters used in calculations, you can openOUT.suffix/runing_scf.log
and research corresponding parameter you are interested.
For a complete list of input parameters, please consult this instruction.
running_scf.log#
running_scf.log
contains information on nearly all function calls made during the execution of ABACUS.
KPT#
This file contains the information of all generated k-points, as well as the list of k-points actually used for calculations after considering symmetry.
istate.info#
This file includes the energy levels computed for all k-points. From left to right, the columns represent: energy level index, eigenenergy, and occupancy number.
Below is an example istate.info
:
BAND Energy(ev) Occupation Kpoint = 1 (0 0 0)
1 -5.33892 0.03125
2 6.68535 0.0312006
3 6.68535 0.0312006
4 6.68535 0.0312006
5 9.41058 0
STRU_SIMPLE.cif#
ABACUS generates a .cif
format structure file based on the input file STRU
, facilitating users to visualize with commonly used software. STRU_READIN_ADJUST.cif
is the structure after considering symmetry.
warning.log#
The file contains all the warning messages generated during the ABACUS run.