mirror of https://github.com/abinit/abinit.git
76 lines
1.6 KiB
Plaintext
76 lines
1.6 KiB
Plaintext
#### This is a GGA+U calculation for NiO.
|
|
##### DATASETS AND OPTIONS #
|
|
# Severals value of pawprtvol are tried.
|
|
|
|
ndtset 4
|
|
|
|
#Dataset 1 : DFT+U is not used
|
|
usepawu1 0
|
|
#Dataset 2 : double counting used is: FLL
|
|
usepawu2 1
|
|
#Dataset 3 : double counting used is: AMF
|
|
usepawu3 2
|
|
#Dataset 4 : high pawprtvol + potental mixing + FLL double counting
|
|
usepawu4 1
|
|
pawprtvol4 3
|
|
iscf4 7
|
|
|
|
prtvol 20
|
|
nstep 3
|
|
nsppol 2
|
|
nspden 2
|
|
|
|
##### CONVERGENCE PARAMETERS
|
|
ecut 4
|
|
pawecutdg 8
|
|
toldfe 1.0d-7
|
|
nband 30
|
|
occopt 7 tsmear 5.0d-3
|
|
|
|
|
|
##### PHYSICAL PARAMETERS
|
|
natom 4 ntypat 2 typat 1 1 2 2
|
|
spinat 0 0 1 0 0 -1 0 0 0 0 0 0
|
|
znucl 28.0 8.0
|
|
xred 0 0 0
|
|
0.0 0.0 0.5
|
|
0.5 0.5 0.25
|
|
0.5 0.5 0.75
|
|
acell 3*7.92
|
|
rprim 0.0 1/2 1/2
|
|
1/2 0.0 1/2
|
|
1.0 1.0 0.0
|
|
|
|
##### K-POINTS
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
chksymbreak 0
|
|
|
|
##### DFT+U
|
|
dmatpuopt 1 # choose expression of the density matrix
|
|
lpawu 2 -1 # U on d-orbitals of Ni, no U on oxygen
|
|
upawu 0.30 0.0 # values in Hartree
|
|
jpawu 0.0350 0.0 # values in Hartree
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "28ni.paw, 8o.2.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t08.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 6
|
|
#%% [extra_info]
|
|
#%% authors = B. Amadon
|
|
#%% keywords = PAW, DFTU
|
|
#%% description =
|
|
#%% Simple test for DFT+U implementation.
|
|
#%% no forces, 2 Ni and 2 O atoms in an fcc supercell.
|
|
#%% The cut-off is unrealistic. This test tests the
|
|
#%% following part of the code :
|
|
#%% * paw DFT+U (pawpupot, pawpuenergy, pawpuinit)
|
|
#%% topics = DFT+U
|
|
#%%<END TEST_INFO>
|