mirror of https://github.com/abinit/abinit.git
104 lines
2.4 KiB
Plaintext
104 lines
2.4 KiB
Plaintext
# Rhombohedral Bi treated as a metal ; 2 special points
|
|
# Comparison of forces without and with spin-orbit
|
|
# The value of u is not the equilibrium one.
|
|
|
|
ndtset 7
|
|
#ndtset 1 jdtset 4 nstep4 1 nline 1 prtvol -10
|
|
|
|
#Datasets 1-3 : without spin-orbit
|
|
nband1 6
|
|
xred1 3*0.230d0
|
|
3*-0.230d0
|
|
|
|
nband2 6
|
|
xred2 3*0.231d0
|
|
3*-0.231d0
|
|
getwfk2 -1
|
|
|
|
nband3 6
|
|
xred3 3*0.232d0
|
|
3*-0.232d0
|
|
getwfk3 -1
|
|
|
|
#Fourth dataset : nspinor=2, without spin-orbit
|
|
nband4 12
|
|
nspinor4 2
|
|
so_psp4 0
|
|
xred4 3*0.231d0
|
|
3*-0.231d0
|
|
getwfk4 2
|
|
|
|
|
|
#Dataset 5-7 : nspinor=2, with spin-orbit
|
|
nband5 12
|
|
nspinor5 2
|
|
xred5 3*0.230d0
|
|
3*-0.230d0
|
|
getwfk5 1
|
|
|
|
nband6 12
|
|
nspinor6 2
|
|
xred6 3*0.231d0
|
|
3*-0.231d0
|
|
getwfk6 4
|
|
|
|
nband7 12
|
|
nspinor7 2
|
|
xred7 3*0.232d0
|
|
3*-0.232d0
|
|
getwfk7 6
|
|
|
|
|
|
|
|
|
|
#Common data
|
|
acell 3*9.00d0
|
|
angdeg 3*57.25d0
|
|
ecut 2.0d0
|
|
kptopt 1
|
|
natom 2
|
|
ngkpt 2 2 2
|
|
nstep 20
|
|
ntypat 1
|
|
occopt 4
|
|
toldff 1.0d-7
|
|
tsmear 0.02d0
|
|
typat 1 1
|
|
znucl 83.0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosHGH_pwteter/83bi.5.hgh"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t75.abo, tolnlines = 10, tolabs = 4.0e-05, tolrel = 1.000e-01, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% keywords =
|
|
#%% authors = Unknown
|
|
#%% description =
|
|
#%% Bismuth, treated as a metal, with 2 special points
|
|
#%% Test the effect of spin-orbit coupling, especially the forces.
|
|
#%% The dataset 1 to 3 are related to the nspinor=1 case. The forces
|
|
#%% are computed from finite differences of energy :
|
|
#%% abs(etotal3-etotal1)=0.00090461 Ha
|
|
#%% abs(xcart3-xcart1)=0.089970092 (taking into account both atoms)
|
|
#%% Their ratio is 0.01005456 Ha/Bohr, to be compared with
|
|
#%% fcart2=1.0049850156E-02 Ha/Bohr
|
|
#%% The dataset 4 checks the case nspinor=2, pspso=1 (no spin-orbit yet)
|
|
#%% The dataset 5 to 7 try to reproduce the comparison of forces
|
|
#%% with spin-orbit :
|
|
#%% abs(etotal7-etotal5)=0.000445155 Ha
|
|
#%% abs(xcart7-xcart5)=0.089970092 (taking into account both atoms)
|
|
#%% Their ratio is 3.83633E-03 Ha/Bohr ...
|
|
#%% A better finite-difference scheme incorporating also data from
|
|
#%% half-displacement, lead to 3.81832E-03 Ha/Bohr.
|
|
#%% This is in excellent agreement with
|
|
#%% fcart6=3.8183150850E-03 Ha/Bohr
|
|
#%% topics = spinpolarisation
|
|
#%%<END TEST_INFO>
|