mirror of https://github.com/abinit/abinit.git
73 lines
1.8 KiB
Plaintext
73 lines
1.8 KiB
Plaintext
# Rhombohedral Bi treated as a semiconductor
|
|
# 2x2x2 grid, automatically generated, unlike with
|
|
# Test_v3#2 . Should give exactly the same results.
|
|
# Execute only datasets 8 and 10.
|
|
|
|
ndtset 2
|
|
jdtset 8 10
|
|
|
|
#Dataset 8 : GS with spin-orbit
|
|
tolvrs8 1.0d-20
|
|
kptopt8 1
|
|
|
|
#Dataset 10 : RF with spin-orbit
|
|
nqpt10 1
|
|
qpt10 3*0.0d0
|
|
rfphon10 1
|
|
getwfk10 8
|
|
kptopt10 2
|
|
toldfe10 1.1d-12
|
|
nstep10 15
|
|
|
|
#Common data
|
|
acell 3*9.0d0
|
|
angdeg 3*57.25d0
|
|
ecut 2.0d0
|
|
natom 2
|
|
nband 10
|
|
ngkpt 2 2 2
|
|
nspinor 2
|
|
nstep 20
|
|
ntypat 1
|
|
rfatpol 1 1
|
|
rfdir 1 0 0
|
|
typat 1 1
|
|
xred 3*0.231d0
|
|
3*-0.231d0
|
|
znucl 83.d0
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosHGH_pwteter/83bi.5.hgh"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t14.abo, tolnlines = 6, tolabs = 2.000e-01, tolrel = 3.000e-01, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% Bi A7 structure (2 atoms per unit cell),
|
|
#%% using the HGH pseudopotential, within LDA.
|
|
#%% Fixed cell dimensions. Treated as a semi-conductor
|
|
#%% Test the response to atomic displacements,
|
|
#%% with spin-orbit. Should give the same answer
|
|
#%% than test 2, except that the k point grid is now
|
|
#%% defined automatically.
|
|
#%% Dataset 8 : frozen-phonon with spin-orbit
|
|
#%% Dataset 10 : RF with spin-orbit.
|
|
#%% The agreement is as good as without
|
|
#%% spin-orbit ! Frozen-phonon 2DTE=2.48156,
|
|
#%% RF 2DTE=2.48156 .
|
|
#%% Warning : the output file of this test
|
|
#%% is machine-dependent, although the final
|
|
#%% result is not. This is because the
|
|
#%% degeneracy of the GS wavefunctions with
|
|
#%% different spin orientation has not been broken.
|
|
#%%<END TEST_INFO>
|