mirror of https://github.com/abinit/abinit.git
71 lines
1.8 KiB
Plaintext
71 lines
1.8 KiB
Plaintext
# Test for non-collinear dfpt response of simple metal to B field at q/=0
|
|
# bcc bulk Fe, low ecut, coarse kpt grid,
|
|
# perturbing magnetic field is parallel to gs spin orientation
|
|
# 1st step - GS calculation
|
|
|
|
nsym 1
|
|
prtvol 1
|
|
|
|
#---Structure-----------------------------------------------------
|
|
natom 1
|
|
znucl 26
|
|
ntypat 1
|
|
typat 1
|
|
spinat 0.0 0.0 2.15
|
|
|
|
acell 3*5.42
|
|
xred 0.0 0.0 0.0
|
|
rprim -0.5 0.5 0.5
|
|
0.5 -0.5 0.5
|
|
0.5 0.5 -0.5
|
|
|
|
#---Approximations------------------------------------------------
|
|
ixc 7 # LSDA from libxc
|
|
nsppol 1 # single spin polarization channel
|
|
nspinor 2 # use spinorial wavefunctions
|
|
nspden 4 # and a 4-component density matrix
|
|
|
|
so_psp 0 # no Spin Orbit coupling
|
|
|
|
nband 16
|
|
ecut 30.0
|
|
tsmear 0.01
|
|
occopt 3
|
|
|
|
#---K-point grid--------------------------------------------------
|
|
kptopt 3
|
|
istwfk 8*1
|
|
ngkpt 2 2 2
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0
|
|
|
|
#---Other---------------------------------------------------------
|
|
prtdensph 1
|
|
nstep 50
|
|
|
|
tolvrs 1.0d-17
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/26fe.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% exclude_builders = eos_gnu_13.2_serial
|
|
#%% test_chain = t67.abi,t68.abi,t69.abi,t70.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t67.abo, tolnlines = 4, tolabs = 0.002, tolrel = 0.002, fld_options=-easy
|
|
#%% [shell]
|
|
#%% post_commands = ww_mv t67o_WFK t68i_WFK
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = S. PROKHORENKO
|
|
#%% keywords = DFPT
|
|
#%% description =
|
|
#%% Response of magnetic metal to external magnetic field at q/=0.
|
|
#%% In t67 the ground state wfs are computed, t68 is for dfpt calculation
|
|
#%% topics = DFPT
|
|
#%%<END TEST_INFO>
|