mirror of https://github.com/abinit/abinit.git
28 lines
1.1 KiB
Plaintext
28 lines
1.1 KiB
Plaintext
###################################################################
|
|
## Automatic test for LRUJ: ##
|
|
## Determine in situ Hund's J using lruj; application of ##
|
|
## 4 distinct potential perturbations ##
|
|
## Fe BCC | ferromagnetic | PAW LMac 2022 ##
|
|
###################################################################
|
|
|
|
# These are the command line options passed to lruj program.
|
|
|
|
t107o_DS1_LRUJ.nc t107o_DS2_LRUJ.nc t107o_DS3_LRUJ.nc t107o_DS4_LRUJ.nc
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = lruj
|
|
#%% test_chain = t105.abi, t106.abi, t107.abi, t108.abi, t109.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t109.stdout, tolnlines = 15, tolabs = 2.0e-04, tolrel = 1.0e+00, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = L. MacEnulty
|
|
#%% keywords = lruj,ujdet,DFTU,PAW
|
|
#%% description = Compute the Hund's J in bcc Fe in 2 atom cell with lruj
|
|
#%% post-processing utility. Read in four *LRUJ.nc files generated by v9#t107.
|
|
#%% topics = DFT+U
|
|
#%%<END TEST_INFO>
|