mirror of https://github.com/abinit/abinit.git
64 lines
1.2 KiB
Plaintext
64 lines
1.2 KiB
Plaintext
#Spin
|
|
nsppol 1
|
|
nspden 2
|
|
nspinor 1
|
|
spinat 0 0 1
|
|
0 0 -1
|
|
0 0 0
|
|
0 0 0
|
|
|
|
#Parameters
|
|
nstep 50
|
|
ecut 15
|
|
pawecutdg 30
|
|
toldfe 1.0d-8
|
|
nband 40
|
|
occopt 7 tsmear 0.015
|
|
|
|
#Structural parameters
|
|
natom 4
|
|
ntypat 2
|
|
typat 1 1 2 2
|
|
znucl 28 8
|
|
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
|
|
|
|
# Kpoint Grid
|
|
ngkpt 2 2 2
|
|
chksymbreak 0 # The k point grid is not symmetric, but the calculations being for the ground-state, this is not a problem.
|
|
|
|
# DFT+U
|
|
usepawu 1
|
|
lpawu 2 -1
|
|
upawu 8.0 0.0 eV
|
|
jpawu 0.8 0.0 eV
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_paw_pbe_std/Ni.xml, Psdj_paw_pbe_std/O.xml"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tdftu_2.abo, tolnlines= 7, tolabs= 1.010e-02, tolrel= 2.000e-03, fld_options = -easy
|
|
#%% output_file = "tdftu_2.abo"
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = DFTU, PAW
|
|
#%% description = second run of the DFT+U tutorial
|
|
#%%<END TEST_INFO>
|