mirror of https://github.com/abinit/abinit.git
48 lines
775 B
Plaintext
48 lines
775 B
Plaintext
# Test Fe XML pseudopotential with and without sppol - ATOM
|
|
|
|
ndtset 2
|
|
nsppol1 1
|
|
nsppol2 2
|
|
spinat2 0 0 5.0
|
|
|
|
acell 3*2.870 Angstr
|
|
ecut 10
|
|
kptopt 1
|
|
ngkpt 6 6 6
|
|
occopt 4
|
|
tsmear 0.001
|
|
nstep1 20
|
|
nstep2 40
|
|
natom 1
|
|
ntypat 1
|
|
typat 1
|
|
znucl 26
|
|
xred 3*0
|
|
|
|
rprim
|
|
-0.5 0.5 0.5
|
|
0.5 -0.5 0.5
|
|
0.5 0.5 -0.5
|
|
toldfe1 1.0d-8
|
|
toldfe2 1.0d-5
|
|
nband 12
|
|
ixc -101130
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "26_Fe_atom.psml"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t10.abo, tolnlines = 32, tolabs = 1.1e-06, tolrel = 9.00e-01
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 14
|
|
#%% [extra_info]
|
|
#%% authors = M. Verstraete, Y. Pouillon, J. Junquera
|
|
#%% keywords = NC
|
|
#%% description =
|
|
#%% Bulk iron, with and without spin-polarization
|
|
#%%<END TEST_INFO>
|