mirror of https://github.com/abinit/abinit.git
87 lines
2.5 KiB
Plaintext
87 lines
2.5 KiB
Plaintext
# Crystalline Cu2O : computation of the total energy
|
|
# and EFG tensors in DFT+U formalism
|
|
# Note: Cu2O is a nonmagnetic insulator
|
|
#
|
|
|
|
#Specific to ground state calculation
|
|
|
|
|
|
usepawu 1 # DFT+U with PAW data
|
|
lpawu 2 -1 # d electrons of copper treated with DFT+U, oxygen not treated
|
|
upawu 8.0 0.0 eV # U for copper is 8 eV
|
|
jpawu 0.95 0.0 eV # J for copper is 0.95 eV
|
|
dmatpuopt 1 # choose expression of the density matrix
|
|
nspden 2 # must use nspden = 2 for DFT+U currently
|
|
nsppol 2 spinmagntarget 0.0d0
|
|
ixc 1 # PAW data was made with ixc = 2 but have to change to ixc 1 for DFT+U
|
|
|
|
|
|
ecut 10 # use 20 for converged answer
|
|
pawecutdg 30 # use 50 for converged answer
|
|
pawmixdg 1
|
|
toldfe 1.0D-8
|
|
prtwf 0
|
|
prtden 0
|
|
prteig 0
|
|
|
|
nucefg 2 # get full report of efg tensors
|
|
quadmom 0.22 -0.02558 # quad moment for copper and oxygen
|
|
|
|
#######################################################################
|
|
#Common input variables
|
|
|
|
|
|
#Definition of the unit cell
|
|
acell 3*4.2676 angstrom # experimental structure of Cu2O
|
|
#kspace
|
|
ngkpt 2 2 2 # use ngkpt 8 8 8 for converged answer
|
|
|
|
#Definition of the atom types
|
|
ntypat 2 # There are two types of atom
|
|
znucl 29 8 # The keyword "znucl" refers to the atomic number of the
|
|
# possible type(s) of atom. The pseudopotential(s)
|
|
# mentioned in the "files" file must correspond
|
|
# to the type(s) of atom.
|
|
|
|
#Definition of the atoms
|
|
natom 6
|
|
typat 2*2 4*1 # O O Cu Cu Cu Cu
|
|
|
|
xred # This keyword indicate that the location of the atoms
|
|
0.0 0.0 0.0
|
|
0.5 0.5 0.5
|
|
0.25 0.25 0.25
|
|
0.25 -0.25 -0.25
|
|
-0.25 0.25 -0.25
|
|
-0.25 -0.25 0.25
|
|
|
|
# band information
|
|
occopt 4
|
|
#Definition of the SCF procedure
|
|
nstep 50 # Maximal number of SCF cycles
|
|
|
|
# these atomic data sets are simple but fast. A MUCH BETTER
|
|
# choice would be to use the thoroughly tested ones from
|
|
# www.pseudo-dojo.org
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "cu_ps.736.lda, o_ps.736.lda"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t33.abo, tolnlines = 2, tolabs = 1.100e-05, tolrel = 5.000e-06, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = J. Zwanziger
|
|
#%% keywords = PAW, DFTU
|
|
#%% description =
|
|
#%% Crystalline Cu2O
|
|
#%% Computation of the total energy and EFG tensors in DFT+U formalism
|
|
#%% Note: Cu2O is a nonmagnetic insulator. However, DFT+U
|
|
#%% as implemented requires nspden=2 in all cases.
|
|
#%% topics = DFT+U, EFG
|
|
#%%<END TEST_INFO>
|