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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details
Description
Describe the bug
Our INPUT docs say that
init_chg
file: the density will be read in from a binary file charge-density.dat first. If it does not exist, the charge density will be read in from cube files. Besides, when you do nspin=1 calculation, you only need the density file chgs1.cube. However, if you do nspin=2 calculation, you also need the density file chgs2.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file.
However, when setting init_chg to file:
init_chg file
read_file_dir .and prepare chgs1.cube in dir .,
ABACUS will pop the following warning and fail:
START CHARGE : file
WARNING: "init_chg" is enabled but ABACUS failed to read
charge density from file.
Please check if there is chgsx.cube (x=1,2,etc.) or
{suffix}-CHARGE-DENSITY.restart in the directory.
---------------------------------------------------------
!NOTICE!
---------------------------------------------------------
Failed to read in charge density from file.
For initializing atomic charge in calculations,
please set init_chg to atomic in INPUT.
Actually, it is reading chg.cube, not chgs1.cube.
Set the charge file to chg.cube, it will read and continue.
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BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFTInput&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details