mirror of https://github.com/abinit/abinit.git
52 lines
1.2 KiB
Plaintext
52 lines
1.2 KiB
Plaintext
# Single Ta atom in a big box (BCC), treated with spin-orbit coupling.
|
|
|
|
acell 3*14.50
|
|
ecut 5
|
|
enunit 2
|
|
nkpt 1
|
|
intxc 1
|
|
istwfk 1
|
|
kptopt 0
|
|
kpt 0.0 0.0 0.0
|
|
ixc 2
|
|
natom 1 nband 18
|
|
nspinor 2
|
|
nline 5 nstep 10
|
|
ntypat 1
|
|
occopt 7
|
|
rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5
|
|
toldfe 1.0d-7
|
|
tsmear 0.01
|
|
typat 1
|
|
xred 0.0 0.0 0.0
|
|
znucl 73.0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosHGH_pwteter/73ta.5.hgh"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t36.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Ta, single atom in a box (1k point). Same as test v2 #84
|
|
#%% HGH pseudopotential
|
|
#%% Ecut and acell are NOT realistic. One would need 20 Ha
|
|
#%% and a 20x20x20 box, while here we have 5 Ha and a 12x12x12 box.
|
|
#%% Prepare the analysis of next test
|
|
#%% level degeneracy energy (Ha) spin-orbit splitting
|
|
#%% 6s 2 -0.194573
|
|
#%% 5d3/2 4 -0.141779
|
|
#%% 5d5/2 6 -0.119933 0.0218
|
|
#%% 6p1/2 2 -0.050542
|
|
#%% 6p3/2 4 -0.031281 0.0193
|
|
#%%<END TEST_INFO>
|