mirror of https://github.com/abinit/abinit.git
132 lines
4.6 KiB
Plaintext
132 lines
4.6 KiB
Plaintext
# ================================================================
|
|
# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U
|
|
#
|
|
# Test for Abinit: use of a Graphics Processing Unit
|
|
#
|
|
# Test collinear and non-collinear magnetsm
|
|
# gpu_option should be automatically set
|
|
# Low cut-off for test; too few k-points
|
|
# ================================================================
|
|
|
|
# Errata: GPU automatic setup disabled since ABINIT 9.11.6.9
|
|
gpu_option 1
|
|
|
|
# === Datasets
|
|
ndtset 2
|
|
nsppol1 1 nspden1 2 nspinor1 1 ! antiferro-magnetic
|
|
nsppol2 1 nspden2 4 nspinor2 2 pawspnorb2 0 ! non-collinear magnetism DFT+U without spin-orbit
|
|
|
|
# === 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
|
|
nband1 28 nband2 60
|
|
occopt 7 tsmear 0.015
|
|
|
|
# === SCF cycle options
|
|
nstep 15 tolvrs 1.d-7
|
|
ecut 8. pawecutdg 10.
|
|
diemix 0.5 diemixmag2 -1
|
|
wfoptalg1 14 wfoptalg2 10
|
|
|
|
# === K-points and syms
|
|
kptopt1 1 kptopt2 4
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
chksymbreak 0
|
|
|
|
# === DFT+U options
|
|
usepawu 1
|
|
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
|
|
|
|
usedmatpu 3 # An initial density matrix is given (below)
|
|
# and kept constant during 3 SCF steps
|
|
dmatpuopt 2
|
|
# The initial density matrix
|
|
# Be careful of the dimensions:
|
|
# * +U is applied on d electrons: 5x5 matrixes are required
|
|
# * +U is applied for 2 (nickel) atoms
|
|
|
|
# DATASET 1: max(nsppol,nspinor)=1
|
|
# 1 matrix per atom is required
|
|
dmatpawu1
|
|
# Ni atom 1 - spin up occupations
|
|
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 occupations
|
|
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
|
|
|
|
# DATASET 2: max(nsppol,nspinor)=2
|
|
# 2 matrixes per atom are required
|
|
#
|
|
# The matrixes are the same for both atoms,
|
|
# and will be oriented by spinat !
|
|
dmatpawu2
|
|
# Ni atom 1 -"integrated" spin up and spin down occupations
|
|
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
|
|
|
|
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
|
|
|
|
# Ni atom 2 - "integrated" spin up and spin down occupations
|
|
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
|
|
|
|
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
|
|
prtden 0 prteig 0 prtwf 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "28ni.paw, 8o.2.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% exclude_builders = eos_nvhpc_23.9_elpa
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t03.abo, tolnlines = 64, tolabs = 7.0e-4, tolrel = 8.5e-2
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = M. Torrent
|
|
#%% keywords = PAW, DFTU
|
|
#%% description =
|
|
#%% NiO - DFT+U - fcc structure
|
|
#%% Test the use of GPU within Projector Augmented-Wave formalism.
|
|
#%% Test ferromagnetic and non-collinear magnetism.
|
|
#%% ABINIT v7.0: GPU is not used when nspinor=2
|
|
#%%<END TEST_INFO>
|