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 given by the users,
OUT.suffix/INPUT contains all parameters in ABACUS.
OUT.suffix/INPUTcontain 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 open
OUT.suffix/runing_scf.logand research corresponding parameter you are interested.
For a complete list of input parameters, please consult this instruction.
running_scf.log contains information on nearly all function calls made during the execution of ABACUS.
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.
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
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
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.
The file contains all the warning messages generated during the ABACUS run.