mirror of https://github.com/abinit/abinit.git
87 lines
2.7 KiB
Plaintext
87 lines
2.7 KiB
Plaintext
#### This is a GGA+U calculation for NiO.
|
|
###########################################
|
|
|
|
# === SCF cycle options
|
|
nstep 40 tolvrs 1.d-8
|
|
ecut 10. pawecutdg 20.
|
|
diemix 0.9 iscf 17 npulayit 5
|
|
|
|
# === This is antiferro
|
|
nsppol 1 nspden 2
|
|
|
|
# === Structure and cell
|
|
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
|
|
chksymbreak 0
|
|
nband 30
|
|
occopt 7 tsmear 5.0d-3
|
|
|
|
# === K-points and syms
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
nsym 0
|
|
|
|
# === DFT+U options
|
|
|
|
usepawu 1 # Activate PAW+U
|
|
lpawu 2 -1 # Applied on d electrons of Nickel
|
|
upawu 0.30 0.0 # Value of U parameter
|
|
jpawu 0.0350 0.0 # Value of J parameter
|
|
dmatpuopt 1 # choose expression of the density matrix
|
|
|
|
usedmatpu 10 # An initial density matrix is given (below)
|
|
# and kept constant during 10 SCF steps
|
|
|
|
dmatpawu # The initial density matrix
|
|
# Be careful of the dimensions:
|
|
# * +U is applied on d electrons: 5x5 matrixes are required
|
|
# * max(nsppol,nspinor)=1: only 1 matrix per atom is required
|
|
# * +U is applied for 2 (nickel) atoms
|
|
# Ni atom 1 (spin up only, spin-down deduced by antiferro symmetry)
|
|
1.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 1.00000
|
|
# Ni atom 2 (spin up only, spin-down deduced by antiferro symmetry)
|
|
1.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 1.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
# === Other options
|
|
prtdensph 1 ratsph 2*2.3 ! Printing of local magnetic moment
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "28ni.paw, 8o.2.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t37.abo, tolnlines = 9, tolabs = 5.410e-02, tolrel = 3.500e-02, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 3
|
|
#%% [extra_info]
|
|
#%% authors = M. Torrent
|
|
#%% keywords = PAW, DFTU
|
|
#%% description =
|
|
#%% Simple test for DFT+U features.
|
|
#%% 2 Ni and 2 O atoms in an fcc supercell.
|
|
#%% The cut-offs are unrealistic.
|
|
#%% The aim of this test is to verify:
|
|
#%% * Antiferromagnetism and PAW+U
|
|
#%% * Use of an initial and constant density matrix during the first SCF iterations
|
|
#%% topics = DFT+U
|
|
#%%<END TEST_INFO>
|