mirror of https://github.com/abinit/abinit.git
78 lines
1.7 KiB
Plaintext
78 lines
1.7 KiB
Plaintext
# Fe normal bcc structure for test of ferromagnetic metal strain perturbation
|
|
|
|
ndtset 3
|
|
|
|
# Set 1 : initial self-consistency
|
|
|
|
kptopt1 1
|
|
prtden1 1
|
|
spinat1 0.0 0.0 4.0
|
|
tolvrs1 1.0d-10
|
|
|
|
# Set 2 : wavefunction convergence
|
|
|
|
getden2 -1
|
|
getwfk2 -1
|
|
iscf2 -2
|
|
kptopt2 1
|
|
tolwfr2 1.0d-8
|
|
|
|
# Set 3 : response-function strain calculation
|
|
|
|
getwfk3 -1
|
|
kptopt3 2
|
|
nqpt3 1
|
|
qpt3 0 0 0
|
|
rfdir3 1 0 0
|
|
rfstrs3 3
|
|
tolvrs3 1.0d-8
|
|
|
|
# common input data
|
|
|
|
acell 3*5.42
|
|
dilatmx 1.1
|
|
ecut 18.0
|
|
ecutsm 0.0
|
|
natom 1
|
|
nband 8
|
|
ngkpt 2 2 2
|
|
nshiftk 1
|
|
nsppol 2
|
|
nstep 50
|
|
ntypat 1
|
|
occopt 3
|
|
rprim -0.5 0.5 0.5
|
|
0.5 -0.5 0.5
|
|
0.5 0.5 -0.5
|
|
shiftk 0.5 0.5 0.5
|
|
tsmear 0.01
|
|
typat 1
|
|
xred 0.0 0.0 0.0
|
|
znucl 26
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/26fe.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t79.abo, tolnlines = 8, tolabs = 1.100e+00, tolrel = 7.0e-01, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = D. R. Hamann
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% Test of the strain perturbation with spin polarization and metallic
|
|
#%% occupation of states
|
|
#%% Fe in the bcc structure. This tests both the introduction of spin
|
|
#%% polarization into strain response function calculations and an
|
|
#%% improved treatment of the first-order fermi energy for Q=0 metallic
|
|
#%% calculations. Similar data (with much larger cutoffs, tighter
|
|
#%% convergence tolerances, and larger k sample) was used test the
|
|
#%% elastic tensor in comparison with numerical derivatives of the
|
|
#%% stress from GS calculations.
|
|
#%%<END TEST_INFO>
|